 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/crystal_high_Cu_re.com
 Output=/home/long/gaussian/Cu_coord output1/crystal_high_Cu_re.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-4471.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      4474.
  
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            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 of this program is prohibited from giving any competitor of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                19-Apr-2020 
 ******************************************
 %chk=crystal_high_Cu_re.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -1   -3.08003  -1.94243   3.28711 
 C                    0    -2.52172  -3.01543   2.3423 
 C                    0    -1.31157  -2.59617   1.56409 
 C                    0    -1.18137  -1.83203   0.45301 
 N                    0    -0.0364   -3.0083    1.89735 
 C                    0     0.82498  -2.50052   1.03056 
 N                    0     0.15692  -1.7885    0.14202 
 C                    -1   -4.47047   0.67633   0.89721 
 C                    0    -5.59068   0.46902  -0.12625 
 C                    0    -5.27541  -0.6162   -1.17539 
 C                    0    -3.9343   -0.44594  -1.88156 
 O                    0    -3.42713   0.69709  -1.97239 
 O                    0    -3.39632  -1.48029  -2.36273 
 C                    -1   -1.44646   4.74325   2.03091 
 C                    0    -1.46578   4.19869   0.59745 
 C                    0    -0.44228   3.14519   0.31918 
 C                    0    -0.53983   1.98011  -0.36122 
 N                    0     0.86619   3.22833   0.75569 
 C                    0     1.5302    2.16374   0.34137 
 N                    0     0.70008   1.38651  -0.33054 
 C                    -1    5.64138   0.48531   2.2051 
 C                    0     6.05789  -0.20352   0.90074 
 C                    0     4.9201   -0.3935   -0.05092 
 C                    0     3.59973  -0.59711   0.17331 
 N                    0     5.07477  -0.36466  -1.41657 
 C                    0     3.90293  -0.55173  -1.99631 
 N                    0     2.98851  -0.69592  -1.05131 
 H                    0    -3.93765  -2.32807   3.79768 
 H                    0    -3.36054  -1.07923   2.72045 
 H                    0    -2.33114  -1.67195   4.00188 
 H                    0    -3.28766  -3.18642   1.61497 
 H                    0    -2.19581  -3.81509   2.97414 
 H                    0    -1.97315  -1.35163  -0.0829 
 H                    0     0.19873  -3.59693   2.67081 
 H                    0     1.8853   -2.64315   1.0471 
 H                    0    -3.66205   0.0095    0.68113 
 H                    0    -4.84395   0.47742   1.87998 
 H                    0    -4.12273   1.68693   0.84558 
 H                    0    -6.43041   0.10527   0.42822 
 H                    0    -5.66544   1.38816  -0.66892 
 H                    0    -5.20008  -1.53315  -0.62911 
 H                    0    -6.01903  -0.50671  -1.93694 
 H                    0    -0.6768    4.25198   2.58874 
 H                    0    -2.39379   4.5619    2.49414 
 H                    0    -1.25532   5.79583   2.01004 
 H                    0    -2.41459   3.71731   0.48373 
 H                    0    -1.20705   5.02609  -0.02974 
 H                    0    -1.41772   1.59286  -0.83476 
 H                    0     1.24958   3.97537   1.29877 
 H                    0     2.56622   1.96472   0.52011 
 H                    0     4.59341   0.69942   2.17651 
 H                    0     5.85106  -0.16037   3.03216 
 H                    0     6.1889    1.39775   2.31719 
 H                    0     6.37965  -1.18623   1.17579 
 H                    0     6.73798   0.46641   0.41746 
 H                    0     3.12204  -0.66778   1.12815 
 H                    0     5.94057  -0.22383  -1.89673 
 H                    0     3.7237   -0.58159  -3.05077 
 O                    0     0.02056  -0.24354  -2.69807 
 H                    0    -0.88855  -1.02677  -2.68922 
 H                    0    -1.06658   0.57783  -2.37639 
 Cu                   0     1.02606  -0.47422  -1.17081 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.08           Frozen                          !
 ! Y1    R(1,-2)                -1.9424         Frozen                          !
 ! Z1    R(1,-3)                 3.2871         Frozen                          !
 ! X8    R(8,-1)                -4.4705         Frozen                          !
 ! Y8    R(8,-2)                 0.6763         Frozen                          !
 ! Z8    R(8,-3)                 0.8972         Frozen                          !
 ! X14   R(14,-1)               -1.4465         Frozen                          !
 ! Y14   R(14,-2)                4.7433         Frozen                          !
 ! Z14   R(14,-3)                2.0309         Frozen                          !
 ! X21   R(21,-1)                5.6414         Frozen                          !
 ! Y21   R(21,-2)                0.4853         Frozen                          !
 ! Z21   R(21,-3)                2.2051         Frozen                          !
 ! R1    R(1,2)                  1.5348         estimate D2E/DX2                !
 ! R2    R(1,28)                 1.07           estimate D2E/DX2                !
 ! R3    R(1,29)                 1.07           estimate D2E/DX2                !
 ! R4    R(1,30)                 1.07           estimate D2E/DX2                !
 ! R5    R(2,3)                  1.4986         estimate D2E/DX2                !
 ! R6    R(2,31)                 1.07           estimate D2E/DX2                !
 ! R7    R(2,32)                 1.07           estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3547         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.3809         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.3746         estimate D2E/DX2                !
 ! R11   R(4,33)                 1.07           estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3233         estimate D2E/DX2                !
 ! R13   R(5,34)                 1.0            estimate D2E/DX2                !
 ! R14   R(6,7)                  1.3201         estimate D2E/DX2                !
 ! R15   R(6,35)                 1.07           estimate D2E/DX2                !
 ! R16   R(7,62)                 2.0509         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5314         estimate D2E/DX2                !
 ! R18   R(8,36)                 1.07           estimate D2E/DX2                !
 ! R19   R(8,37)                 1.07           estimate D2E/DX2                !
 ! R20   R(8,38)                 1.07           estimate D2E/DX2                !
 ! R21   R(9,10)                 1.542          estimate D2E/DX2                !
 ! R22   R(9,39)                 1.07           estimate D2E/DX2                !
 ! R23   R(9,40)                 1.07           estimate D2E/DX2                !
 ! R24   R(10,11)                1.5252         estimate D2E/DX2                !
 ! R25   R(10,41)                1.07           estimate D2E/DX2                !
 ! R26   R(10,42)                1.07           estimate D2E/DX2                !
 ! R27   R(11,12)                1.2538         estimate D2E/DX2                !
 ! R28   R(11,13)                1.2613         estimate D2E/DX2                !
 ! R29   R(12,61)                2.3978         estimate D2E/DX2                !
 ! R30   R(13,60)                2.5693         estimate D2E/DX2                !
 ! R31   R(14,15)                1.5335         estimate D2E/DX2                !
 ! R32   R(14,43)                1.07           estimate D2E/DX2                !
 ! R33   R(14,44)                1.07           estimate D2E/DX2                !
 ! R34   R(14,45)                1.07           estimate D2E/DX2                !
 ! R35   R(15,16)                1.4949         estimate D2E/DX2                !
 ! R36   R(15,46)                1.07           estimate D2E/DX2                !
 ! R37   R(15,47)                1.07           estimate D2E/DX2                !
 ! R38   R(16,17)                1.3527         estimate D2E/DX2                !
 ! R39   R(16,18)                1.3819         estimate D2E/DX2                !
 ! R40   R(17,20)                1.375          estimate D2E/DX2                !
 ! R41   R(17,48)                1.07           estimate D2E/DX2                !
 ! R42   R(18,19)                1.3213         estimate D2E/DX2                !
 ! R43   R(18,49)                1.0            estimate D2E/DX2                !
 ! R44   R(19,20)                1.3208         estimate D2E/DX2                !
 ! R45   R(19,50)                1.07           estimate D2E/DX2                !
 ! R46   R(20,62)                2.0675         estimate D2E/DX2                !
 ! R47   R(21,22)                1.5327         estimate D2E/DX2                !
 ! R48   R(21,51)                1.07           estimate D2E/DX2                !
 ! R49   R(21,52)                1.07           estimate D2E/DX2                !
 ! R50   R(21,53)                1.07           estimate D2E/DX2                !
 ! R51   R(22,23)                1.4954         estimate D2E/DX2                !
 ! R52   R(22,54)                1.07           estimate D2E/DX2                !
 ! R53   R(22,55)                1.07           estimate D2E/DX2                !
 ! R54   R(23,24)                1.3547         estimate D2E/DX2                !
 ! R55   R(23,25)                1.3747         estimate D2E/DX2                !
 ! R56   R(24,27)                1.3722         estimate D2E/DX2                !
 ! R57   R(24,56)                1.07           estimate D2E/DX2                !
 ! R58   R(25,26)                1.3207         estimate D2E/DX2                !
 ! R59   R(25,57)                1.0            estimate D2E/DX2                !
 ! R60   R(26,27)                1.3229         estimate D2E/DX2                !
 ! R61   R(26,58)                1.07           estimate D2E/DX2                !
 ! R62   R(27,62)                1.9785         estimate D2E/DX2                !
 ! R63   R(59,60)                1.2            estimate D2E/DX2                !
 ! R64   R(59,61)                1.4            estimate D2E/DX2                !
 ! R65   R(59,62)                1.843          estimate D2E/DX2                !
 ! A1    A(2,1,28)             109.4712         estimate D2E/DX2                !
 ! A2    A(2,1,29)             109.4713         estimate D2E/DX2                !
 ! A3    A(2,1,30)             109.4712         estimate D2E/DX2                !
 ! A4    A(28,1,29)            109.4712         estimate D2E/DX2                !
 ! A5    A(28,1,30)            109.4712         estimate D2E/DX2                !
 ! A6    A(29,1,30)            109.4712         estimate D2E/DX2                !
 ! A7    A(1,2,3)              114.6968         estimate D2E/DX2                !
 ! A8    A(1,2,31)             105.6502         estimate D2E/DX2                !
 ! A9    A(1,2,32)             105.6503         estimate D2E/DX2                !
 ! A10   A(3,2,31)             105.6502         estimate D2E/DX2                !
 ! A11   A(3,2,32)             105.6503         estimate D2E/DX2                !
 ! A12   A(31,2,32)            120.0            estimate D2E/DX2                !
 ! A13   A(2,3,4)              131.3985         estimate D2E/DX2                !
 ! A14   A(2,3,5)              122.4693         estimate D2E/DX2                !
 ! A15   A(4,3,5)              106.1119         estimate D2E/DX2                !
 ! A16   A(3,4,7)              107.2755         estimate D2E/DX2                !
 ! A17   A(3,4,33)             126.3622         estimate D2E/DX2                !
 ! A18   A(7,4,33)             126.3623         estimate D2E/DX2                !
 ! A19   A(3,5,6)              109.1766         estimate D2E/DX2                !
 ! A20   A(3,5,34)             125.4117         estimate D2E/DX2                !
 ! A21   A(6,5,34)             125.4117         estimate D2E/DX2                !
 ! A22   A(5,6,7)              108.5678         estimate D2E/DX2                !
 ! A23   A(5,6,35)             125.7161         estimate D2E/DX2                !
 ! A24   A(7,6,35)             125.7161         estimate D2E/DX2                !
 ! A25   A(4,7,6)              108.8638         estimate D2E/DX2                !
 ! A26   A(4,7,62)             125.2876         estimate D2E/DX2                !
 ! A27   A(6,7,62)             124.1955         estimate D2E/DX2                !
 ! A28   A(9,8,36)             109.4712         estimate D2E/DX2                !
 ! A29   A(9,8,37)             109.4712         estimate D2E/DX2                !
 ! A30   A(9,8,38)             109.4712         estimate D2E/DX2                !
 ! A31   A(36,8,37)            109.4712         estimate D2E/DX2                !
 ! A32   A(36,8,38)            109.4712         estimate D2E/DX2                !
 ! A33   A(37,8,38)            109.4712         estimate D2E/DX2                !
 ! A34   A(8,9,10)             113.604          estimate D2E/DX2                !
 ! A35   A(8,9,39)             105.8886         estimate D2E/DX2                !
 ! A36   A(8,9,40)             105.8886         estimate D2E/DX2                !
 ! A37   A(10,9,39)            105.8885         estimate D2E/DX2                !
 ! A38   A(10,9,40)            105.8885         estimate D2E/DX2                !
 ! A39   A(39,9,40)            120.0            estimate D2E/DX2                !
 ! A40   A(9,10,11)            114.596          estimate D2E/DX2                !
 ! A41   A(9,10,41)            105.6723         estimate D2E/DX2                !
 ! A42   A(9,10,42)            105.6723         estimate D2E/DX2                !
 ! A43   A(11,10,41)           105.6723         estimate D2E/DX2                !
 ! A44   A(11,10,42)           105.6723         estimate D2E/DX2                !
 ! A45   A(41,10,42)           119.9999         estimate D2E/DX2                !
 ! A46   A(10,11,12)           119.406          estimate D2E/DX2                !
 ! A47   A(10,11,13)           117.3959         estimate D2E/DX2                !
 ! A48   A(12,11,13)           123.1932         estimate D2E/DX2                !
 ! A49   A(11,12,61)           111.4123         estimate D2E/DX2                !
 ! A50   A(11,13,60)           108.6655         estimate D2E/DX2                !
 ! A51   A(15,14,43)           109.4712         estimate D2E/DX2                !
 ! A52   A(15,14,44)           109.4712         estimate D2E/DX2                !
 ! A53   A(15,14,45)           109.4712         estimate D2E/DX2                !
 ! A54   A(43,14,44)           109.4712         estimate D2E/DX2                !
 ! A55   A(43,14,45)           109.4713         estimate D2E/DX2                !
 ! A56   A(44,14,45)           109.4712         estimate D2E/DX2                !
 ! A57   A(14,15,16)           114.5581         estimate D2E/DX2                !
 ! A58   A(14,15,46)           105.6806         estimate D2E/DX2                !
 ! A59   A(14,15,47)           105.6806         estimate D2E/DX2                !
 ! A60   A(16,15,46)           105.6806         estimate D2E/DX2                !
 ! A61   A(16,15,47)           105.6806         estimate D2E/DX2                !
 ! A62   A(46,15,47)           120.0            estimate D2E/DX2                !
 ! A63   A(15,16,17)           130.633          estimate D2E/DX2                !
 ! A64   A(15,16,18)           123.1673         estimate D2E/DX2                !
 ! A65   A(17,16,18)           106.1992         estimate D2E/DX2                !
 ! A66   A(16,17,20)           107.1918         estimate D2E/DX2                !
 ! A67   A(16,17,48)           126.4042         estimate D2E/DX2                !
 ! A68   A(20,17,48)           126.404          estimate D2E/DX2                !
 ! A69   A(16,18,19)           109.1666         estimate D2E/DX2                !
 ! A70   A(16,18,49)           125.4167         estimate D2E/DX2                !
 ! A71   A(19,18,49)           125.4167         estimate D2E/DX2                !
 ! A72   A(18,19,20)           108.5288         estimate D2E/DX2                !
 ! A73   A(18,19,50)           125.7356         estimate D2E/DX2                !
 ! A74   A(20,19,50)           125.7356         estimate D2E/DX2                !
 ! A75   A(17,20,19)           108.9075         estimate D2E/DX2                !
 ! A76   A(17,20,62)           121.4416         estimate D2E/DX2                !
 ! A77   A(19,20,62)           129.5857         estimate D2E/DX2                !
 ! A78   A(22,21,51)           109.4713         estimate D2E/DX2                !
 ! A79   A(22,21,52)           109.4712         estimate D2E/DX2                !
 ! A80   A(22,21,53)           109.4713         estimate D2E/DX2                !
 ! A81   A(51,21,52)           109.4712         estimate D2E/DX2                !
 ! A82   A(51,21,53)           109.4712         estimate D2E/DX2                !
 ! A83   A(52,21,53)           109.4712         estimate D2E/DX2                !
 ! A84   A(21,22,23)           113.0721         estimate D2E/DX2                !
 ! A85   A(21,22,54)           106.0041         estimate D2E/DX2                !
 ! A86   A(21,22,55)           106.004          estimate D2E/DX2                !
 ! A87   A(23,22,54)           106.0041         estimate D2E/DX2                !
 ! A88   A(23,22,55)           106.0041         estimate D2E/DX2                !
 ! A89   A(54,22,55)           120.0            estimate D2E/DX2                !
 ! A90   A(22,23,24)           130.9459         estimate D2E/DX2                !
 ! A91   A(22,23,25)           122.9513         estimate D2E/DX2                !
 ! A92   A(24,23,25)           106.0961         estimate D2E/DX2                !
 ! A93   A(23,24,27)           107.2926         estimate D2E/DX2                !
 ! A94   A(23,24,56)           126.3537         estimate D2E/DX2                !
 ! A95   A(27,24,56)           126.3538         estimate D2E/DX2                !
 ! A96   A(23,25,26)           109.4675         estimate D2E/DX2                !
 ! A97   A(23,25,57)           125.2662         estimate D2E/DX2                !
 ! A98   A(26,25,57)           125.2663         estimate D2E/DX2                !
 ! A99   A(25,26,27)           108.3721         estimate D2E/DX2                !
 ! A100  A(25,26,58)           125.8139         estimate D2E/DX2                !
 ! A101  A(27,26,58)           125.814          estimate D2E/DX2                !
 ! A102  A(24,27,26)           108.77           estimate D2E/DX2                !
 ! A103  A(24,27,62)           119.1847         estimate D2E/DX2                !
 ! A104  A(26,27,62)           129.0693         estimate D2E/DX2                !
 ! A105  A(60,59,61)            78.05           estimate D2E/DX2                !
 ! A106  A(60,59,62)           108.9964         estimate D2E/DX2                !
 ! A107  A(61,59,62)           107.8588         estimate D2E/DX2                !
 ! A108  A(13,60,59)           148.8261         estimate D2E/DX2                !
 ! A109  A(12,61,59)           146.3407         estimate D2E/DX2                !
 ! A110  A(7,62,20)            104.4637         estimate D2E/DX2                !
 ! A111  A(7,62,27)            108.0511         estimate D2E/DX2                !
 ! A112  A(7,62,59)            112.3            estimate D2E/DX2                !
 ! A113  A(20,62,27)           103.4548         estimate D2E/DX2                !
 ! A114  A(20,62,59)            97.9391         estimate D2E/DX2                !
 ! A115  A(27,62,59)           127.2433         estimate D2E/DX2                !
 ! D1    D(28,1,2,3)           180.0            estimate D2E/DX2                !
 ! D2    D(28,1,2,31)           64.0752         estimate D2E/DX2                !
 ! D3    D(28,1,2,32)          -64.0751         estimate D2E/DX2                !
 ! D4    D(29,1,2,3)            60.0            estimate D2E/DX2                !
 ! D5    D(29,1,2,31)          -55.9248         estimate D2E/DX2                !
 ! D6    D(29,1,2,32)          175.9249         estimate D2E/DX2                !
 ! D7    D(30,1,2,3)           -60.0001         estimate D2E/DX2                !
 ! D8    D(30,1,2,31)         -175.9249         estimate D2E/DX2                !
 ! D9    D(30,1,2,32)           55.9249         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)            -78.9346         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)            102.9426         estimate D2E/DX2                !
 ! D12   D(31,2,3,4)            36.9902         estimate D2E/DX2                !
 ! D13   D(31,2,3,5)          -141.1326         estimate D2E/DX2                !
 ! D14   D(32,2,3,4)           165.1405         estimate D2E/DX2                !
 ! D15   D(32,2,3,5)           -12.9823         estimate D2E/DX2                !
 ! D16   D(2,3,4,7)           -178.7365         estimate D2E/DX2                !
 ! D17   D(2,3,4,33)             1.2634         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)             -0.385          estimate D2E/DX2                !
 ! D19   D(5,3,4,33)           179.615          estimate D2E/DX2                !
 ! D20   D(2,3,5,6)            179.1827         estimate D2E/DX2                !
 ! D21   D(2,3,5,34)            -0.8173         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)              0.6484         estimate D2E/DX2                !
 ! D23   D(4,3,5,34)          -179.3517         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)             -0.0043         estimate D2E/DX2                !
 ! D25   D(3,4,7,62)          -165.7968         estimate D2E/DX2                !
 ! D26   D(33,4,7,6)           179.9958         estimate D2E/DX2                !
 ! D27   D(33,4,7,62)           14.2033         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)             -0.6625         estimate D2E/DX2                !
 ! D29   D(3,5,6,35)           179.3376         estimate D2E/DX2                !
 ! D30   D(34,5,6,7)           179.3376         estimate D2E/DX2                !
 ! D31   D(34,5,6,35)           -0.6624         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)              0.4141         estimate D2E/DX2                !
 ! D33   D(5,6,7,62)           166.3971         estimate D2E/DX2                !
 ! D34   D(35,6,7,4)          -179.5859         estimate D2E/DX2                !
 ! D35   D(35,6,7,62)          -13.603          estimate D2E/DX2                !
 ! D36   D(4,7,62,20)           62.805          estimate D2E/DX2                !
 ! D37   D(4,7,62,27)          172.4869         estimate D2E/DX2                !
 ! D38   D(4,7,62,59)          -42.2628         estimate D2E/DX2                !
 ! D39   D(6,7,62,20)         -100.8874         estimate D2E/DX2                !
 ! D40   D(6,7,62,27)            8.7945         estimate D2E/DX2                !
 ! D41   D(6,7,62,59)          154.0448         estimate D2E/DX2                !
 ! D42   D(36,8,9,10)            0.0            estimate D2E/DX2                !
 ! D43   D(36,8,9,39)          115.786          estimate D2E/DX2                !
 ! D44   D(36,8,9,40)         -115.786          estimate D2E/DX2                !
 ! D45   D(37,8,9,10)         -120.0            estimate D2E/DX2                !
 ! D46   D(37,8,9,39)           -4.214          estimate D2E/DX2                !
 ! D47   D(37,8,9,40)          124.214          estimate D2E/DX2                !
 ! D48   D(38,8,9,10)          119.9999         estimate D2E/DX2                !
 ! D49   D(38,8,9,39)         -124.2141         estimate D2E/DX2                !
 ! D50   D(38,8,9,40)            4.2139         estimate D2E/DX2                !
 ! D51   D(8,9,10,11)          -51.775          estimate D2E/DX2                !
 ! D52   D(8,9,10,41)           64.1372         estimate D2E/DX2                !
 ! D53   D(8,9,10,42)         -167.6872         estimate D2E/DX2                !
 ! D54   D(39,9,10,11)        -167.561          estimate D2E/DX2                !
 ! D55   D(39,9,10,41)         -51.6488         estimate D2E/DX2                !
 ! D56   D(39,9,10,42)          76.5268         estimate D2E/DX2                !
 ! D57   D(40,9,10,11)          64.0111         estimate D2E/DX2                !
 ! D58   D(40,9,10,41)         179.9232         estimate D2E/DX2                !
 ! D59   D(40,9,10,42)         -51.9012         estimate D2E/DX2                !
 ! D60   D(9,10,11,12)         -25.6643         estimate D2E/DX2                !
 ! D61   D(9,10,11,13)         155.1246         estimate D2E/DX2                !
 ! D62   D(41,10,11,12)       -141.5765         estimate D2E/DX2                !
 ! D63   D(41,10,11,13)         39.2124         estimate D2E/DX2                !
 ! D64   D(42,10,11,12)         90.2479         estimate D2E/DX2                !
 ! D65   D(42,10,11,13)        -88.9632         estimate D2E/DX2                !
 ! D66   D(10,11,12,61)        159.3313         estimate D2E/DX2                !
 ! D67   D(13,11,12,61)        -21.5058         estimate D2E/DX2                !
 ! D68   D(10,11,13,60)       -159.8227         estimate D2E/DX2                !
 ! D69   D(12,11,13,60)         20.9986         estimate D2E/DX2                !
 ! D70   D(11,12,61,59)         10.1156         estimate D2E/DX2                !
 ! D71   D(11,13,60,59)         -9.8806         estimate D2E/DX2                !
 ! D72   D(43,14,15,16)          0.0            estimate D2E/DX2                !
 ! D73   D(43,14,15,46)        115.9073         estimate D2E/DX2                !
 ! D74   D(43,14,15,47)       -115.9074         estimate D2E/DX2                !
 ! D75   D(44,14,15,16)       -120.0            estimate D2E/DX2                !
 ! D76   D(44,14,15,46)         -4.0926         estimate D2E/DX2                !
 ! D77   D(44,14,15,47)        124.0927         estimate D2E/DX2                !
 ! D78   D(45,14,15,16)        120.0            estimate D2E/DX2                !
 ! D79   D(45,14,15,46)       -124.0926         estimate D2E/DX2                !
 ! D80   D(45,14,15,47)          4.0927         estimate D2E/DX2                !
 ! D81   D(14,15,16,17)        137.1761         estimate D2E/DX2                !
 ! D82   D(14,15,16,18)        -43.0972         estimate D2E/DX2                !
 ! D83   D(46,15,16,17)         21.2688         estimate D2E/DX2                !
 ! D84   D(46,15,16,18)       -159.0046         estimate D2E/DX2                !
 ! D85   D(47,15,16,17)       -106.9165         estimate D2E/DX2                !
 ! D86   D(47,15,16,18)         72.8101         estimate D2E/DX2                !
 ! D87   D(15,16,17,20)        179.5012         estimate D2E/DX2                !
 ! D88   D(15,16,17,48)         -0.4987         estimate D2E/DX2                !
 ! D89   D(18,16,17,20)         -0.2605         estimate D2E/DX2                !
 ! D90   D(18,16,17,48)        179.7395         estimate D2E/DX2                !
 ! D91   D(15,16,18,19)       -179.1207         estimate D2E/DX2                !
 ! D92   D(15,16,18,49)          0.8793         estimate D2E/DX2                !
 ! D93   D(17,16,18,19)          0.6633         estimate D2E/DX2                !
 ! D94   D(17,16,18,49)       -179.3367         estimate D2E/DX2                !
 ! D95   D(16,17,20,19)         -0.2263         estimate D2E/DX2                !
 ! D96   D(16,17,20,62)        177.1031         estimate D2E/DX2                !
 ! D97   D(48,17,20,19)        179.7736         estimate D2E/DX2                !
 ! D98   D(48,17,20,62)         -2.897          estimate D2E/DX2                !
 ! D99   D(16,18,19,20)         -0.8155         estimate D2E/DX2                !
 ! D100  D(16,18,19,50)        179.1845         estimate D2E/DX2                !
 ! D101  D(49,18,19,20)        179.1845         estimate D2E/DX2                !
 ! D102  D(49,18,19,50)         -0.8155         estimate D2E/DX2                !
 ! D103  D(18,19,20,17)          0.6468         estimate D2E/DX2                !
 ! D104  D(18,19,20,62)       -176.3965         estimate D2E/DX2                !
 ! D105  D(50,19,20,17)       -179.3532         estimate D2E/DX2                !
 ! D106  D(50,19,20,62)          3.6035         estimate D2E/DX2                !
 ! D107  D(17,20,62,7)         -74.4482         estimate D2E/DX2                !
 ! D108  D(17,20,62,27)        172.5506         estimate D2E/DX2                !
 ! D109  D(17,20,62,59)         41.1235         estimate D2E/DX2                !
 ! D110  D(19,20,62,7)         102.2729         estimate D2E/DX2                !
 ! D111  D(19,20,62,27)        -10.7283         estimate D2E/DX2                !
 ! D112  D(19,20,62,59)       -142.1554         estimate D2E/DX2                !
 ! D113  D(51,21,22,23)          0.0001         estimate D2E/DX2                !
 ! D114  D(51,21,22,54)       -115.7176         estimate D2E/DX2                !
 ! D115  D(51,21,22,55)        115.7176         estimate D2E/DX2                !
 ! D116  D(52,21,22,23)        120.0            estimate D2E/DX2                !
 ! D117  D(52,21,22,54)          4.2824         estimate D2E/DX2                !
 ! D118  D(52,21,22,55)       -124.2824         estimate D2E/DX2                !
 ! D119  D(53,21,22,23)       -119.9999         estimate D2E/DX2                !
 ! D120  D(53,21,22,54)        124.2824         estimate D2E/DX2                !
 ! D121  D(53,21,22,55)         -4.2824         estimate D2E/DX2                !
 ! D122  D(21,22,23,24)        -31.1056         estimate D2E/DX2                !
 ! D123  D(21,22,23,25)        147.8162         estimate D2E/DX2                !
 ! D124  D(54,22,23,24)         84.612          estimate D2E/DX2                !
 ! D125  D(54,22,23,25)        -96.4662         estimate D2E/DX2                !
 ! D126  D(55,22,23,24)       -146.8231         estimate D2E/DX2                !
 ! D127  D(55,22,23,25)         32.0987         estimate D2E/DX2                !
 ! D128  D(22,23,24,27)        179.4688         estimate D2E/DX2                !
 ! D129  D(22,23,24,56)         -0.5312         estimate D2E/DX2                !
 ! D130  D(25,23,24,27)          0.4104         estimate D2E/DX2                !
 ! D131  D(25,23,24,56)       -179.5895         estimate D2E/DX2                !
 ! D132  D(22,23,25,26)       -179.5737         estimate D2E/DX2                !
 ! D133  D(22,23,25,57)          0.4262         estimate D2E/DX2                !
 ! D134  D(24,23,25,26)         -0.4213         estimate D2E/DX2                !
 ! D135  D(24,23,25,57)        179.5786         estimate D2E/DX2                !
 ! D136  D(23,24,27,26)         -0.2656         estimate D2E/DX2                !
 ! D137  D(23,24,27,62)       -162.4913         estimate D2E/DX2                !
 ! D138  D(56,24,27,26)        179.7343         estimate D2E/DX2                !
 ! D139  D(56,24,27,62)         17.5087         estimate D2E/DX2                !
 ! D140  D(23,25,26,27)          0.2619         estimate D2E/DX2                !
 ! D141  D(23,25,26,58)       -179.7381         estimate D2E/DX2                !
 ! D142  D(57,25,26,27)       -179.738          estimate D2E/DX2                !
 ! D143  D(57,25,26,58)          0.262          estimate D2E/DX2                !
 ! D144  D(25,26,27,24)          0.0019         estimate D2E/DX2                !
 ! D145  D(25,26,27,62)        159.9252         estimate D2E/DX2                !
 ! D146  D(58,26,27,24)       -179.998          estimate D2E/DX2                !
 ! D147  D(58,26,27,62)        -20.0747         estimate D2E/DX2                !
 ! D148  D(24,27,62,7)         -54.0387         estimate D2E/DX2                !
 ! D149  D(24,27,62,20)         56.3313         estimate D2E/DX2                !
 ! D150  D(24,27,62,59)        167.4487         estimate D2E/DX2                !
 ! D151  D(26,27,62,7)         147.8177         estimate D2E/DX2                !
 ! D152  D(26,27,62,20)       -101.8123         estimate D2E/DX2                !
 ! D153  D(26,27,62,59)          9.3052         estimate D2E/DX2                !
 ! D154  D(61,59,60,13)          0.0002         estimate D2E/DX2                !
 ! D155  D(62,59,60,13)        104.9908         estimate D2E/DX2                !
 ! D156  D(60,59,61,12)          0.0006         estimate D2E/DX2                !
 ! D157  D(62,59,61,12)       -106.3415         estimate D2E/DX2                !
 ! D158  D(60,59,62,7)          -7.393          estimate D2E/DX2                !
 ! D159  D(60,59,62,20)       -116.6475         estimate D2E/DX2                !
 ! D160  D(60,59,62,27)        129.7036         estimate D2E/DX2                !
 ! D161  D(61,59,62,7)          75.7639         estimate D2E/DX2                !
 ! D162  D(61,59,62,20)        -33.4905         estimate D2E/DX2                !
 ! D163  D(61,59,62,27)       -147.1395         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    365 maximum allowed number of steps=    372.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.074271   -1.948648    3.281177
      2          6           0       -2.516933   -3.020315    2.334273
      3          6           0       -1.307159   -2.600196    1.555936
      4          6           0       -1.177439   -1.834321    0.446005
      5          7           0       -0.031901   -3.013280    1.887700
      6          6           0        0.829073   -2.504394    1.021161
      7          7           0        0.160665   -1.790731    0.134204
      8          6           0       -4.465416    0.674406    0.896393
      9          6           0       -5.586366    0.469105   -0.126655
     10          6           0       -5.272154   -0.614539   -1.177749
     11          6           0       -3.931446   -0.443583   -1.884526
     12          8           0       -3.423966    0.699427   -1.973856
     13          8           0       -3.394124   -1.477336   -2.367709
     14          6           0       -1.439328    4.738507    2.034635
     15          6           0       -1.459771    4.196254    0.600314
     16          6           0       -0.436803    3.142869    0.319675
     17          6           0       -0.535179    1.978915   -0.362532
     18          7           0        0.871990    3.224871    0.755456
     19          6           0        1.535369    2.160730    0.338986
     20          7           0        0.704558    1.384858   -0.333622
     21          6           0        5.647222    0.477965    2.197309
     22          6           0        6.062649   -0.208907    0.891573
     23          6           0        4.924172   -0.396982   -0.059634
     24          6           0        3.603884   -0.600521    0.165133
     25          7           0        5.077950   -0.366003   -1.425341
     26          6           0        3.905664   -0.551761   -2.004607
     27          7           0        2.991823   -0.697160   -1.059240
     28          1           0       -3.931678   -2.334821    3.791692
     29          1           0       -3.354868   -1.084452    2.716082
     30          1           0       -2.324814   -1.679566    3.995885
     31          1           0       -3.283405   -3.189884    1.607177
     32          1           0       -2.190868   -3.821097    2.964613
     33          1           0       -1.969414   -1.352805   -0.088615
     34          1           0        0.203536   -3.603231    2.660052
     35          1           0        1.889359   -2.647396    1.036773
     36          1           0       -3.657358    0.007652    0.678715
     37          1           0       -4.838312    0.474032    1.879092
     38          1           0       -4.117381    1.684973    0.846163
     39          1           0       -6.425851    0.104739    0.427785
     40          1           0       -5.661188    1.389139   -0.667801
     41          1           0       -5.196756   -1.532387   -0.632984
     42          1           0       -6.016234   -0.503576   -1.938626
     43          1           0       -0.669460    4.246085    2.591163
     44          1           0       -2.386413    4.556725    2.498194
     45          1           0       -1.247850    5.791058    2.015322
     46          1           0       -2.408814    3.715368    0.486443
     47          1           0       -1.201184    5.024575   -0.025721
     48          1           0       -1.413511    1.592712   -0.836114
     49          1           0        1.255983    3.970918    1.299479
     50          1           0        2.571442    1.961083    0.516730
     51          1           0        4.599304    0.692461    2.169753
     52          1           0        5.857238   -0.169112    3.023193
     53          1           0        6.195119    1.390049    2.310508
     54          1           0        6.384267   -1.192161    1.164836
     55          1           0        6.742646    0.461579    0.408920
     56          1           0        3.126802   -0.672568    1.120175
     57          1           0        5.943480   -0.224686   -1.905850
     58          1           0        3.725729   -0.579862   -3.058995
     59          8           0        0.022939   -0.241168   -2.703318
     60          1           0       -0.886419   -1.024112   -2.695126
     61          1           0       -1.063720    0.580037   -2.379599
     62         29           0        1.029366   -0.474629   -1.177088
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1822607      0.0929328      0.0833806
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3256.3082342699 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20490 LenP2D=   77775.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.33D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     5 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     3 forward-backward iterations
 EnCoef did     3 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 EnCoef did     7 forward-backward iterations
 EnCoef did    12 forward-backward iterations
 EnCoef did    10 forward-backward iterations
 Rare condition: small coef for last iteration: -0.444D-15
 EnCoef did    70 forward-backward iterations
 Rare condition: small coef for last iteration:  0.000D+00
 EnCoef did    11 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1493.72999404     A.U. after   40 cycles
            NFock= 40  Conv=0.29D-08     -V/T= 2.0523
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7589 S= 0.5044
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7589,   after     0.7500

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.31235 -19.18893 -19.17486 -14.52958 -14.51114
 Alpha  occ. eigenvalues --  -14.51046 -14.48424 -14.46563 -14.46314 -10.39555
 Alpha  occ. eigenvalues --  -10.37717 -10.37655 -10.36587 -10.35920 -10.34372
 Alpha  occ. eigenvalues --  -10.34356 -10.34286 -10.31892 -10.31889 -10.31365
 Alpha  occ. eigenvalues --  -10.29100 -10.28843 -10.28364 -10.26450 -10.25768
 Alpha  occ. eigenvalues --  -10.24125 -10.23415 -10.22969  -4.50430  -3.03793
 Alpha  occ. eigenvalues --   -3.01088  -2.98248  -1.19745  -1.17599  -1.17554
 Alpha  occ. eigenvalues --   -1.13875  -1.08803  -1.03945  -1.03740  -1.01880
 Alpha  occ. eigenvalues --   -1.01765  -0.94200  -0.91825  -0.91670  -0.87294
 Alpha  occ. eigenvalues --   -0.85850  -0.85424  -0.85111  -0.77899  -0.77613
 Alpha  occ. eigenvalues --   -0.77031  -0.76267  -0.75685  -0.74769  -0.74058
 Alpha  occ. eigenvalues --   -0.73952  -0.73022  -0.72348  -0.68545  -0.66726
 Alpha  occ. eigenvalues --   -0.66525  -0.66371  -0.61552  -0.60409  -0.59650
 Alpha  occ. eigenvalues --   -0.59436  -0.58558  -0.58309  -0.58158  -0.57893
 Alpha  occ. eigenvalues --   -0.57682  -0.56877  -0.56579  -0.56067  -0.55821
 Alpha  occ. eigenvalues --   -0.55656  -0.55341  -0.54423  -0.54358  -0.54131
 Alpha  occ. eigenvalues --   -0.53583  -0.53312  -0.52716  -0.50945  -0.50113
 Alpha  occ. eigenvalues --   -0.49785  -0.49688  -0.49052  -0.48792  -0.48309
 Alpha  occ. eigenvalues --   -0.47982  -0.47501  -0.47402  -0.47045  -0.46823
 Alpha  occ. eigenvalues --   -0.45908  -0.45746  -0.45462  -0.45187  -0.45036
 Alpha  occ. eigenvalues --   -0.44766  -0.43735  -0.41967  -0.41879  -0.41596
 Alpha  occ. eigenvalues --   -0.41220  -0.39873  -0.39236  -0.38823  -0.38651
 Alpha  occ. eigenvalues --   -0.37390  -0.35440  -0.35115  -0.33290  -0.33171
 Alpha  occ. eigenvalues --   -0.31551
 Alpha virt. eigenvalues --   -0.15895  -0.12058  -0.10960  -0.10267  -0.09074
 Alpha virt. eigenvalues --   -0.08784  -0.07847  -0.06958  -0.06850  -0.06245
 Alpha virt. eigenvalues --   -0.05213  -0.03324  -0.03165  -0.02239  -0.01921
 Alpha virt. eigenvalues --   -0.01609  -0.00408   0.00045   0.00795   0.01211
 Alpha virt. eigenvalues --    0.02310   0.03229   0.03390   0.03690   0.03968
 Alpha virt. eigenvalues --    0.04069   0.04637   0.05209   0.05330   0.06097
 Alpha virt. eigenvalues --    0.06551   0.07281   0.07443   0.07860   0.08342
 Alpha virt. eigenvalues --    0.08580   0.09181   0.09325   0.09628   0.09997
 Alpha virt. eigenvalues --    0.10401   0.11107   0.11601   0.11840   0.12091
 Alpha virt. eigenvalues --    0.12703   0.13181   0.13457   0.13769   0.14286
 Alpha virt. eigenvalues --    0.14581   0.14877   0.15100   0.15510   0.16357
 Alpha virt. eigenvalues --    0.16597   0.16966   0.17374   0.17575   0.17901
 Alpha virt. eigenvalues --    0.18239   0.18242   0.18559   0.18604   0.19536
 Alpha virt. eigenvalues --    0.19718   0.20076   0.20626   0.20970   0.21333
 Alpha virt. eigenvalues --    0.21617   0.21951   0.22143   0.22740   0.23235
 Alpha virt. eigenvalues --    0.23568   0.24240   0.24738   0.25116   0.25367
 Alpha virt. eigenvalues --    0.25874   0.26326   0.26486   0.26788   0.27479
 Alpha virt. eigenvalues --    0.27756   0.28367   0.28626   0.28891   0.29503
 Alpha virt. eigenvalues --    0.30145   0.30743   0.31440   0.31793   0.32191
 Alpha virt. eigenvalues --    0.33583   0.33849   0.34397   0.34493   0.35354
 Alpha virt. eigenvalues --    0.35730   0.36655   0.36977   0.37316   0.37625
 Alpha virt. eigenvalues --    0.38179   0.38584   0.39332   0.40041   0.40239
 Alpha virt. eigenvalues --    0.41063   0.41401   0.41752   0.42830   0.42994
 Alpha virt. eigenvalues --    0.43815   0.44577   0.44815   0.45153   0.45571
 Alpha virt. eigenvalues --    0.45923   0.46836   0.47008   0.47968   0.48757
 Alpha virt. eigenvalues --    0.49422   0.50672   0.51258   0.53262   0.54710
 Alpha virt. eigenvalues --    0.55132   0.55536   0.56164   0.56622   0.59376
 Alpha virt. eigenvalues --    0.60100   0.63248   0.63933   0.64906   0.67414
 Alpha virt. eigenvalues --    0.67822   0.68472   0.69066   0.69558   0.71073
 Alpha virt. eigenvalues --    0.71488   0.73239   0.74607   0.75073   0.76049
 Alpha virt. eigenvalues --    0.76413   0.76795   0.77217   0.78413   0.79921
 Alpha virt. eigenvalues --    0.80472   0.82589   0.82898   0.84412   0.85540
 Alpha virt. eigenvalues --    0.88058   0.88630   0.89587   0.90459   0.93629
 Alpha virt. eigenvalues --    0.94146   0.94837   0.97026   0.97437   0.97772
 Alpha virt. eigenvalues --    0.99353   0.99545   1.00408   1.00718   1.01571
 Alpha virt. eigenvalues --    1.01676   1.02855   1.03136   1.04771   1.04955
 Alpha virt. eigenvalues --    1.05187   1.06543   1.07352   1.07777   1.08627
 Alpha virt. eigenvalues --    1.09430   1.10303   1.11923   1.12248   1.13515
 Alpha virt. eigenvalues --    1.14491   1.15323   1.16284   1.17415   1.18213
 Alpha virt. eigenvalues --    1.18715   1.19158   1.19388   1.20718   1.21802
 Alpha virt. eigenvalues --    1.23755   1.25484   1.26534   1.28600   1.30565
 Alpha virt. eigenvalues --    1.31949   1.33561   1.35318   1.38968   1.39337
 Alpha virt. eigenvalues --    1.40191   1.41578   1.44147   1.46129   1.49580
 Alpha virt. eigenvalues --    1.50394   1.53261   1.66189   1.66211   1.71608
 Alpha virt. eigenvalues --    1.77048   1.84742   1.90939   8.51562
  Beta  occ. eigenvalues --  -19.30982 -19.18264 -19.17398 -14.52952 -14.51111
  Beta  occ. eigenvalues --  -14.51042 -14.48330 -14.46458 -14.46193 -10.39548
  Beta  occ. eigenvalues --  -10.37718 -10.37657 -10.36586 -10.35954 -10.34366
  Beta  occ. eigenvalues --  -10.34362 -10.34279 -10.31892 -10.31891 -10.31365
  Beta  occ. eigenvalues --  -10.29099 -10.28842 -10.28364 -10.26450 -10.25768
  Beta  occ. eigenvalues --  -10.24095 -10.23405 -10.22969  -4.46900  -2.97824
  Beta  occ. eigenvalues --   -2.97264  -2.96886  -1.19698  -1.17547  -1.17507
  Beta  occ. eigenvalues --   -1.13215  -1.08177  -1.03857  -1.02893  -1.01778
  Beta  occ. eigenvalues --   -1.01659  -0.94193  -0.91813  -0.91658  -0.87280
  Beta  occ. eigenvalues --   -0.85786  -0.85405  -0.85095  -0.77864  -0.77538
  Beta  occ. eigenvalues --   -0.76942  -0.76212  -0.75627  -0.74726  -0.74034
  Beta  occ. eigenvalues --   -0.73913  -0.73008  -0.72341  -0.68512  -0.66628
  Beta  occ. eigenvalues --   -0.66500  -0.66320  -0.61498  -0.60329  -0.59589
  Beta  occ. eigenvalues --   -0.59385  -0.58444  -0.58204  -0.57950  -0.57798
  Beta  occ. eigenvalues --   -0.57577  -0.56715  -0.56483  -0.55977  -0.55731
  Beta  occ. eigenvalues --   -0.55565  -0.55196  -0.54373  -0.54323  -0.54007
  Beta  occ. eigenvalues --   -0.52978  -0.52451  -0.51094  -0.49744  -0.49533
  Beta  occ. eigenvalues --   -0.49272  -0.48659  -0.48547  -0.48254  -0.47609
  Beta  occ. eigenvalues --   -0.47381  -0.47097  -0.46838  -0.46635  -0.46470
  Beta  occ. eigenvalues --   -0.45717  -0.45467  -0.45148  -0.45027  -0.44641
  Beta  occ. eigenvalues --   -0.44239  -0.43442  -0.41769  -0.41408  -0.40818
  Beta  occ. eigenvalues --   -0.40220  -0.39804  -0.38711  -0.38021  -0.36894
  Beta  occ. eigenvalues --   -0.35447  -0.35093  -0.32784  -0.31555  -0.28860
  Beta virt. eigenvalues --   -0.26517  -0.15753  -0.11999  -0.10888  -0.10224
  Beta virt. eigenvalues --   -0.09029  -0.08712  -0.07816  -0.06916  -0.06822
  Beta virt. eigenvalues --   -0.06234  -0.05187  -0.03290  -0.03058  -0.02204
  Beta virt. eigenvalues --   -0.01854  -0.01550  -0.00372   0.00057   0.00819
  Beta virt. eigenvalues --    0.01237   0.02323   0.03242   0.03426   0.03702
  Beta virt. eigenvalues --    0.04052   0.04092   0.04677   0.05227   0.05354
  Beta virt. eigenvalues --    0.06131   0.06572   0.07302   0.07482   0.07950
  Beta virt. eigenvalues --    0.08371   0.08650   0.09226   0.09368   0.09665
  Beta virt. eigenvalues --    0.10024   0.10476   0.11127   0.11651   0.11860
  Beta virt. eigenvalues --    0.12126   0.12720   0.13196   0.13482   0.13786
  Beta virt. eigenvalues --    0.14309   0.14617   0.14887   0.15140   0.15531
  Beta virt. eigenvalues --    0.16383   0.16616   0.16980   0.17406   0.17606
  Beta virt. eigenvalues --    0.17923   0.18259   0.18325   0.18597   0.18648
  Beta virt. eigenvalues --    0.19556   0.19758   0.20082   0.20645   0.21005
  Beta virt. eigenvalues --    0.21343   0.21632   0.21974   0.22192   0.22755
  Beta virt. eigenvalues --    0.23304   0.23585   0.24255   0.24754   0.25131
  Beta virt. eigenvalues --    0.25381   0.25906   0.26372   0.26502   0.26803
  Beta virt. eigenvalues --    0.27540   0.27771   0.28392   0.28650   0.28905
  Beta virt. eigenvalues --    0.29531   0.30212   0.30788   0.31470   0.31830
  Beta virt. eigenvalues --    0.32219   0.33614   0.33876   0.34436   0.34511
  Beta virt. eigenvalues --    0.35396   0.35750   0.36689   0.37017   0.37343
  Beta virt. eigenvalues --    0.37658   0.38213   0.38644   0.39363   0.40115
  Beta virt. eigenvalues --    0.40280   0.41100   0.41468   0.41775   0.42894
  Beta virt. eigenvalues --    0.43154   0.43864   0.44624   0.44862   0.45212
  Beta virt. eigenvalues --    0.45623   0.45971   0.46876   0.47053   0.48010
  Beta virt. eigenvalues --    0.48804   0.49495   0.50739   0.51308   0.53348
  Beta virt. eigenvalues --    0.54819   0.55211   0.55579   0.56242   0.56685
  Beta virt. eigenvalues --    0.59538   0.60290   0.63320   0.64042   0.65012
  Beta virt. eigenvalues --    0.67569   0.67923   0.68575   0.69321   0.69905
  Beta virt. eigenvalues --    0.71142   0.71606   0.73363   0.74731   0.75146
  Beta virt. eigenvalues --    0.76122   0.76535   0.76932   0.77305   0.78527
  Beta virt. eigenvalues --    0.80081   0.80599   0.82676   0.82941   0.84495
  Beta virt. eigenvalues --    0.85740   0.88162   0.88705   0.89797   0.90625
  Beta virt. eigenvalues --    0.93654   0.94304   0.94865   0.97214   0.97654
  Beta virt. eigenvalues --    0.97872   0.99365   0.99611   1.00435   1.01055
  Beta virt. eigenvalues --    1.01723   1.01775   1.02996   1.03199   1.04861
  Beta virt. eigenvalues --    1.05003   1.05356   1.06623   1.07429   1.07831
  Beta virt. eigenvalues --    1.08708   1.09446   1.10375   1.11956   1.12359
  Beta virt. eigenvalues --    1.13635   1.14617   1.15412   1.16330   1.17470
  Beta virt. eigenvalues --    1.18227   1.18814   1.19168   1.19481   1.20750
  Beta virt. eigenvalues --    1.22273   1.23794   1.25595   1.26568   1.28631
  Beta virt. eigenvalues --    1.30572   1.31965   1.33569   1.35371   1.38979
  Beta virt. eigenvalues --    1.39363   1.40206   1.41603   1.44177   1.46212
  Beta virt. eigenvalues --    1.49647   1.50452   1.53298   1.66263   1.66303
  Beta virt. eigenvalues --    1.71713   1.77263   1.85229   1.91352   8.51527
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  C   -0.627505   0.000043
     2  C   -0.446314   0.000402
     3  C    0.345288   0.003363
     4  C   -0.308965  -0.002687
     5  N   -0.361884   0.000574
     6  C   -0.128149  -0.003573
     7  N   -0.232098   0.042033
     8  C   -0.629343  -0.000210
     9  C   -0.342954   0.004684
    10  C   -0.458572   0.015077
    11  C    0.149028  -0.024344
    12  O   -0.390322   0.031734
    13  O   -0.338348   0.242593
    14  C   -0.635199   0.000044
    15  C   -0.453853   0.000254
    16  C    0.300072   0.002870
    17  C   -0.317702  -0.002992
    18  N   -0.355394   0.001078
    19  C   -0.128972  -0.003100
    20  N   -0.211283   0.047250
    21  C   -0.628308  -0.000014
    22  C   -0.429557   0.000051
    23  C    0.272804   0.000398
    24  C   -0.313107  -0.001381
    25  N   -0.335992   0.001514
    26  C   -0.112761  -0.002224
    27  N   -0.262578   0.042537
    28  H    0.232902   0.000001
    29  H    0.238043   0.000028
    30  H    0.200775   0.000000
    31  H    0.244893  -0.000033
    32  H    0.197562   0.000225
    33  H    0.301517   0.000435
    34  H    0.339651   0.000171
    35  H    0.271679   0.000612
    36  H    0.181753   0.000219
    37  H    0.198567  -0.000068
    38  H    0.206110  -0.000006
    39  H    0.207749   0.002691
    40  H    0.226774  -0.000213
    41  H    0.205704  -0.000605
    42  H    0.249116  -0.000866
    43  H    0.189167   0.000012
    44  H    0.238335  -0.000002
    45  H    0.226375   0.000013
    46  H    0.243010   0.000034
    47  H    0.245244   0.000216
    48  H    0.301823   0.000198
    49  H    0.345206   0.000267
    50  H    0.266469   0.000593
    51  H    0.200891   0.000017
    52  H    0.232757   0.000004
    53  H    0.232310   0.000002
    54  H    0.258973  -0.000017
    55  H    0.218201  -0.000001
    56  H    0.294807   0.000350
    57  H    0.352416   0.000698
    58  H    0.291829   0.000396
    59  O   -0.631863   0.094622
    60  H    0.414881  -0.011159
    61  H    0.362848  -0.011104
    62  Cu   0.595491   0.526295
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.044214   0.000074
     2  C   -0.003859   0.000593
     3  C    0.345288   0.003363
     4  C   -0.007447  -0.002252
     5  N   -0.022233   0.000745
     6  C    0.143531  -0.002961
     7  N   -0.232098   0.042033
     8  C   -0.042912  -0.000065
     9  C    0.091568   0.007161
    10  C   -0.003751   0.013606
    11  C    0.149028  -0.024344
    12  O   -0.390322   0.031734
    13  O   -0.338348   0.242593
    14  C    0.018678   0.000067
    15  C    0.034401   0.000504
    16  C    0.300072   0.002870
    17  C   -0.015879  -0.002795
    18  N   -0.010188   0.001345
    19  C    0.137496  -0.002507
    20  N   -0.211283   0.047250
    21  C    0.037650   0.000010
    22  C    0.047617   0.000032
    23  C    0.272804   0.000398
    24  C   -0.018300  -0.001030
    25  N    0.016425   0.002212
    26  C    0.179069  -0.001828
    27  N   -0.262578   0.042537
    59  O    0.145866   0.072360
    62  Cu   0.595491   0.526295
 Electronic spatial extent (au):  <R**2>=          14430.0454
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             14.3243    Y=              1.1167    Z=              7.7886  Tot=             16.3430
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -95.4905   YY=           -136.0246   ZZ=           -165.6947
   XY=              0.1750   XZ=            -22.9931   YZ=             -8.9217
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             36.9128   YY=             -3.6213   ZZ=            -33.2914
   XY=              0.1750   XZ=            -22.9931   YZ=             -8.9217
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            406.3645  YYY=             68.4194  ZZZ=             -7.1393  XYY=             30.5787
  XXY=             -8.9160  XXZ=            -20.5275  XZZ=             90.7186  YZZ=            -44.5347
  YYZ=             94.0303  XYZ=             24.5934
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -8572.1492 YYYY=          -3819.3983 ZZZZ=          -2773.0487 XXXY=             41.6880
 XXXZ=           -448.7020 YYYX=            -39.5142 YYYZ=            -38.8731 ZZZX=           -220.4668
 ZZZY=           -107.1053 XXYY=          -2635.4207 XXZZ=          -2098.0849 YYZZ=          -1080.3994
 XXYZ=            -33.8087 YYXZ=            -51.2103 ZZXY=            -28.1025
 N-N= 3.256308234270D+03 E-N=-9.990187617710D+03  KE= 1.419549998518D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00008       0.08592       0.03066       0.02866
     2  C(13)              0.00005       0.05121       0.01827       0.01708
     3  C(13)              0.00213       2.39359       0.85409       0.79842
     4  C(13)              0.00063       0.70696       0.25226       0.23582
     5  N(14)              0.00180       0.58245       0.20783       0.19429
     6  C(13)              0.00111       1.25279       0.44703       0.41789
     7  N(14)              0.04424      14.29257       5.09994       4.76749
     8  C(13)              0.00033       0.37382       0.13339       0.12469
     9  C(13)              0.00136       1.52439       0.54394       0.50848
    10  C(13)              0.00370       4.16077       1.48467       1.38788
    11  C(13)             -0.01118     -12.57184      -4.48595      -4.19352
    12  O(17)             -0.00644       3.90594       1.39373       1.30288
    13  O(17)              0.05191     -31.46472     -11.22739     -10.49550
    14  C(13)              0.00000      -0.00470      -0.00168      -0.00157
    15  C(13)              0.00012       0.13321       0.04753       0.04444
    16  C(13)              0.00194       2.18120       0.77831       0.72757
    17  C(13)              0.00019       0.21664       0.07730       0.07226
    18  N(14)              0.00219       0.70829       0.25273       0.23626
    19  C(13)              0.00138       1.55696       0.55556       0.51935
    20  N(14)              0.05370      17.35100       6.19127       5.78767
    21  C(13)              0.00001       0.01237       0.00441       0.00413
    22  C(13)             -0.00003      -0.03206      -0.01144      -0.01069
    23  C(13)              0.00052       0.58473       0.20865       0.19504
    24  C(13)             -0.00224      -2.51890      -0.89881      -0.84022
    25  N(14)              0.00338       1.09140       0.38944       0.36405
    26  C(13)              0.00605       6.80522       2.42827       2.26998
    27  N(14)              0.04718      15.24529       5.43990       5.08528
    28  H(1)               0.00000       0.01306       0.00466       0.00436
    29  H(1)               0.00001       0.02500       0.00892       0.00834
    30  H(1)               0.00000      -0.00298      -0.00106      -0.00099
    31  H(1)               0.00000      -0.01372      -0.00490      -0.00458
    32  H(1)               0.00012       0.54254       0.19359       0.18097
    33  H(1)               0.00035       1.57092       0.56054       0.52400
    34  H(1)               0.00009       0.39594       0.14128       0.13207
    35  H(1)               0.00028       1.25111       0.44643       0.41732
    36  H(1)               0.00009       0.38470       0.13727       0.12832
    37  H(1)              -0.00001      -0.04109      -0.01466      -0.01371
    38  H(1)               0.00000       0.01069       0.00381       0.00357
    39  H(1)               0.00117       5.22794       1.86546       1.74385
    40  H(1)              -0.00006      -0.28515      -0.10175      -0.09512
    41  H(1)              -0.00016      -0.72785      -0.25972      -0.24278
    42  H(1)              -0.00033      -1.47379      -0.52589      -0.49160
    43  H(1)               0.00001       0.02942       0.01050       0.00981
    44  H(1)               0.00000      -0.00178      -0.00064      -0.00060
    45  H(1)               0.00001       0.04149       0.01481       0.01384
    46  H(1)               0.00004       0.16906       0.06033       0.05639
    47  H(1)               0.00009       0.42386       0.15124       0.14138
    48  H(1)               0.00027       1.20304       0.42928       0.40129
    49  H(1)               0.00012       0.52982       0.18905       0.17673
    50  H(1)               0.00024       1.07450       0.38341       0.35842
    51  H(1)               0.00000       0.00031       0.00011       0.00010
    52  H(1)               0.00000       0.00488       0.00174       0.00163
    53  H(1)               0.00000       0.00824       0.00294       0.00275
    54  H(1)               0.00000      -0.01506      -0.00537      -0.00502
    55  H(1)               0.00001       0.06506       0.02322       0.02170
    56  H(1)               0.00017       0.75729       0.27022       0.25260
    57  H(1)               0.00029       1.27456       0.45479       0.42515
    58  H(1)               0.00021       0.92783       0.33107       0.30949
    59  O(17)              0.01184      -7.17530      -2.56033      -2.39342
    60  H(1)              -0.00324     -14.49416      -5.17188      -4.83473
    61  H(1)              -0.00380     -16.98374      -6.06022      -5.66516
    62  Cu(63)             0.00000      -0.00016      -0.00006      -0.00005
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.000101     -0.000551      0.000652
     2   Atom       -0.000139     -0.000220      0.000359
     3   Atom       -0.001994      0.001812      0.000182
     4   Atom        0.005002     -0.004021     -0.000981
     5   Atom       -0.000433      0.000519     -0.000085
     6   Atom       -0.002231      0.001822      0.000409
     7   Atom       -0.028557     -0.026056      0.054614
     8   Atom        0.000416     -0.000905      0.000489
     9   Atom        0.001348     -0.001733      0.000385
    10   Atom        0.015847     -0.010334     -0.005513
    11   Atom        0.000549      0.013776     -0.014326
    12   Atom       -0.079083      0.129399     -0.050316
    13   Atom        0.255154     -0.006159     -0.248995
    14   Atom       -0.000343      0.000396     -0.000053
    15   Atom       -0.000600      0.001499     -0.000899
    16   Atom       -0.002679      0.005049     -0.002370
    17   Atom        0.001042      0.005747     -0.006789
    18   Atom       -0.003132      0.007149     -0.004017
    19   Atom       -0.000198      0.006034     -0.005836
    20   Atom       -0.045089      0.039799      0.005290
    21   Atom        0.000497     -0.000535      0.000039
    22   Atom        0.001171     -0.000739     -0.000432
    23   Atom        0.003105     -0.001865     -0.001239
    24   Atom        0.004867     -0.004587     -0.000279
    25   Atom        0.005634     -0.002582     -0.003052
    26   Atom        0.009262     -0.009608      0.000345
    27   Atom        0.085061     -0.037708     -0.047353
    28   Atom       -0.000038     -0.000379      0.000417
    29   Atom        0.000063     -0.000766      0.000703
    30   Atom       -0.000212     -0.000528      0.000740
    31   Atom       -0.000002     -0.000459      0.000461
    32   Atom       -0.000225     -0.000153      0.000379
    33   Atom        0.004278     -0.003986     -0.000293
    34   Atom       -0.000759     -0.000003      0.000762
    35   Atom       -0.001831      0.000757      0.001073
    36   Atom        0.000370     -0.001345      0.000976
    37   Atom        0.000128     -0.000652      0.000524
    38   Atom        0.000198     -0.000260      0.000062
    39   Atom        0.000749     -0.000424     -0.000324
    40   Atom        0.000341      0.000494     -0.000836
    41   Atom        0.000878     -0.001508      0.000629
    42   Atom        0.003216     -0.002251     -0.000966
    43   Atom       -0.000415      0.000305      0.000110
    44   Atom       -0.000171      0.000194     -0.000024
    45   Atom       -0.000258      0.000386     -0.000128
    46   Atom        0.000051      0.000513     -0.000564
    47   Atom       -0.000390      0.000923     -0.000534
    48   Atom        0.002981      0.000393     -0.003374
    49   Atom       -0.000834      0.001113     -0.000280
    50   Atom       -0.000258      0.001141     -0.000884
    51   Atom        0.000446     -0.000727      0.000281
    52   Atom        0.000307     -0.000428      0.000121
    53   Atom        0.000371     -0.000315     -0.000056
    54   Atom        0.000804     -0.000532     -0.000271
    55   Atom        0.000886     -0.000493     -0.000393
    56   Atom        0.001051     -0.003273      0.002222
    57   Atom        0.001936     -0.001089     -0.000847
    58   Atom        0.002699     -0.003304      0.000605
    59   Atom       -0.205538     -0.154955      0.360494
    60   Atom        0.011980     -0.006056     -0.005924
    61   Atom        0.008765     -0.002665     -0.006101
    62   Atom        1.256525      0.075669     -1.332194
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000157     -0.000626     -0.000212
     2   Atom        0.000987     -0.000920     -0.001192
     3   Atom        0.002249     -0.001780     -0.003353
     4   Atom        0.004080     -0.005445     -0.005226
     5   Atom        0.002732     -0.001604     -0.005477
     6   Atom       -0.001948      0.000524     -0.009087
     7   Atom        0.022467     -0.049841     -0.037056
     8   Atom       -0.000382     -0.000518      0.000811
     9   Atom       -0.004961     -0.006151      0.004800
    10   Atom       -0.010105     -0.016690      0.005738
    11   Atom       -0.004469     -0.013551      0.010400
    12   Atom       -0.027576     -0.024991      0.099322
    13   Atom        0.591529     -0.351674     -0.315455
    14   Atom       -0.000307     -0.000204      0.000651
    15   Atom       -0.000934     -0.000242      0.000786
    16   Atom       -0.000939     -0.000612      0.001317
    17   Atom       -0.007215     -0.000970      0.003604
    18   Atom       -0.001315      0.001204      0.001761
    19   Atom        0.004925      0.002341      0.005910
    20   Atom       -0.033311     -0.030087      0.068079
    21   Atom        0.000228      0.000799      0.000161
    22   Atom        0.000147      0.000739      0.000050
    23   Atom        0.000042      0.001885      0.000301
    24   Atom        0.000161      0.004496      0.000221
    25   Atom        0.004737      0.001579      0.001644
    26   Atom        0.003889     -0.007832     -0.002481
    27   Atom        0.000007      0.006660      0.000018
    28   Atom        0.000135     -0.000440     -0.000226
    29   Atom        0.000068     -0.000720     -0.000076
    30   Atom        0.000113     -0.000495     -0.000202
    31   Atom        0.000562     -0.000470     -0.000875
    32   Atom        0.000300     -0.000347     -0.000755
    33   Atom        0.001761     -0.000088     -0.000567
    34   Atom        0.000122     -0.000022     -0.001451
    35   Atom       -0.001964      0.001939     -0.004219
    36   Atom       -0.000237     -0.000746      0.000856
    37   Atom       -0.000211     -0.000571      0.000377
    38   Atom       -0.000431     -0.000578      0.000916
    39   Atom        0.000162     -0.001256      0.000105
    40   Atom       -0.001099     -0.000854      0.000240
    41   Atom        0.000490     -0.003976     -0.001462
    42   Atom       -0.001529      0.000673      0.000283
    43   Atom       -0.000211     -0.000170      0.000741
    44   Atom       -0.000277     -0.000222      0.000480
    45   Atom       -0.000172     -0.000089      0.000403
    46   Atom       -0.000689     -0.000242      0.000675
    47   Atom       -0.000420     -0.000090      0.000312
    48   Atom       -0.003716     -0.000089      0.001150
    49   Atom        0.000300      0.000320      0.001281
    50   Atom        0.002983      0.002173      0.003111
    51   Atom        0.000394      0.001196      0.000390
    52   Atom        0.000046      0.000629      0.000041
    53   Atom        0.000272      0.000525      0.000192
    54   Atom       -0.000178      0.000622     -0.000090
    55   Atom        0.000248      0.000421      0.000070
    56   Atom       -0.000418      0.004867     -0.000352
    57   Atom        0.000231     -0.000561      0.000021
    58   Atom       -0.000152     -0.004102     -0.000101
    59   Atom       -0.007637     -0.040607     -0.103747
    60   Atom        0.012824      0.008067      0.002431
    61   Atom       -0.009005      0.003462     -0.001143
    62   Atom       -0.032213      1.854792     -0.460555
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0006    -0.081    -0.029    -0.027 -0.2636  0.9641  0.0312
     1 C(13)  Bbb    -0.0004    -0.060    -0.021    -0.020  0.8316  0.2108  0.5138
              Bcc     0.0010     0.141     0.050     0.047 -0.4888 -0.1614  0.8573
 
              Baa    -0.0013    -0.169    -0.060    -0.056 -0.4280  0.8265  0.3657
     2 C(13)  Bbb    -0.0008    -0.112    -0.040    -0.037  0.7432  0.0916  0.6628
              Bcc     0.0021     0.281     0.100     0.094 -0.5143 -0.5555  0.6534
 
              Baa    -0.0031    -0.414    -0.148    -0.138  0.9344 -0.2708  0.2313
     3 C(13)  Bbb    -0.0025    -0.329    -0.117    -0.110 -0.0134  0.6223  0.7827
              Bcc     0.0055     0.743     0.265     0.248  0.3559  0.7345 -0.5779
 
              Baa    -0.0079    -1.066    -0.380    -0.356  0.0007  0.7995  0.6007
     4 C(13)  Bbb    -0.0029    -0.391    -0.139    -0.130  0.6520 -0.4558  0.6059
              Bcc     0.0109     1.456     0.520     0.486  0.7582  0.3912 -0.5216
 
              Baa    -0.0054    -0.208    -0.074    -0.069 -0.1712  0.7110  0.6820
     5 N(14)  Bbb    -0.0016    -0.062    -0.022    -0.021  0.9067 -0.1572  0.3915
              Bcc     0.0070     0.270     0.096     0.090  0.3856  0.6854 -0.6177
 
              Baa    -0.0082    -1.094    -0.390    -0.365  0.1612  0.6817  0.7137
     6 C(13)  Bbb    -0.0023    -0.313    -0.112    -0.104  0.9770 -0.0079 -0.2131
              Bcc     0.0105     1.407     0.502     0.469 -0.1396  0.7316 -0.6673
 
              Baa    -0.0535    -2.063    -0.736    -0.688  0.8958 -0.3271  0.3008
     7 N(14)  Bbb    -0.0400    -1.542    -0.550    -0.514  0.1751  0.8819  0.4377
              Bcc     0.0935     3.606     1.287     1.203 -0.4085 -0.3394  0.8473
 
              Baa    -0.0013    -0.173    -0.062    -0.058  0.0858  0.9156 -0.3929
     8 C(13)  Bbb     0.0000    -0.003    -0.001    -0.001  0.8108  0.1650  0.5616
              Bcc     0.0013     0.176     0.063     0.059 -0.5790  0.3668  0.7282
 
              Baa    -0.0056    -0.750    -0.268    -0.250  0.0257  0.7921 -0.6099
     9 C(13)  Bbb    -0.0052    -0.703    -0.251    -0.234  0.7677  0.3751  0.5195
              Bcc     0.0108     1.453     0.519     0.485  0.6403 -0.4816 -0.5985
 
              Baa    -0.0147    -1.970    -0.703    -0.657  0.4222 -0.1888  0.8866
    10 C(13)  Bbb    -0.0138    -1.849    -0.660    -0.617  0.3414  0.9392  0.0374
              Bcc     0.0285     3.819     1.363     1.274  0.8397 -0.2869 -0.4610
 
              Baa    -0.0236    -3.170    -1.131    -1.057  0.4535 -0.1881  0.8712
    11 C(13)  Bbb     0.0023     0.306     0.109     0.102  0.7782  0.5599 -0.2843
              Bcc     0.0213     2.864     1.022     0.955 -0.4343  0.8069  0.4003
 
              Baa    -0.1018     7.370     2.630     2.458  0.5374 -0.2779  0.7962
    12 O(17)  Bbb    -0.0765     5.535     1.975     1.846  0.8322  0.3273 -0.4475
              Bcc     0.1783   -12.905    -4.605    -4.305 -0.1363  0.9031  0.4072
 
              Baa    -0.4921    35.609    12.706    11.878 -0.4554  0.8034  0.3837
    13 O(17)  Bbb    -0.4285    31.006    11.064    10.343  0.5255 -0.1054  0.8442
              Bcc     0.9206   -66.615   -23.770   -22.220  0.7187  0.5861 -0.3742
 
              Baa    -0.0005    -0.070    -0.025    -0.023 -0.1455 -0.6054  0.7825
    14 C(13)  Bbb    -0.0004    -0.060    -0.021    -0.020  0.9514  0.1313  0.2785
              Bcc     0.0010     0.129     0.046     0.043 -0.2713  0.7850  0.5569
 
              Baa    -0.0011    -0.153    -0.055    -0.051 -0.1607 -0.3337  0.9289
    15 C(13)  Bbb    -0.0009    -0.126    -0.045    -0.042  0.9271  0.2718  0.2580
              Bcc     0.0021     0.279     0.100     0.093 -0.3386  0.9027  0.2657
 
              Baa    -0.0032    -0.424    -0.151    -0.141  0.7801 -0.0111  0.6255
    16 C(13)  Bbb    -0.0023    -0.302    -0.108    -0.101 -0.6127 -0.2159  0.7602
              Bcc     0.0054     0.726     0.259     0.242 -0.1266  0.9764  0.1753
 
              Baa    -0.0079    -1.061    -0.379    -0.354 -0.1685 -0.3338  0.9275
    17 C(13)  Bbb    -0.0037    -0.502    -0.179    -0.167  0.8082  0.4918  0.3238
              Bcc     0.0116     1.563     0.558     0.521 -0.5642  0.8042  0.1869
 
              Baa    -0.0052    -0.202    -0.072    -0.067 -0.5670 -0.1745  0.8050
    18 N(14)  Bbb    -0.0023    -0.088    -0.032    -0.029  0.8169  0.0062  0.5767
              Bcc     0.0075     0.291     0.104     0.097 -0.1056  0.9846  0.1390
 
              Baa    -0.0083    -1.112    -0.397    -0.371 -0.0448 -0.3678  0.9288
    19 C(13)  Bbb    -0.0028    -0.377    -0.135    -0.126  0.8997 -0.4191 -0.1225
              Bcc     0.0111     1.490     0.532     0.497  0.4343  0.8301  0.3497
 
              Baa    -0.0592    -2.284    -0.815    -0.762  0.9252  0.0530  0.3756
    20 N(14)  Bbb    -0.0468    -1.806    -0.644    -0.602 -0.2514 -0.6560  0.7117
              Bcc     0.1060     4.090     1.459     1.364 -0.2841  0.7529  0.5936
 
              Baa    -0.0006    -0.079    -0.028    -0.026 -0.3466  0.9145  0.2087
    21 C(13)  Bbb    -0.0006    -0.075    -0.027    -0.025 -0.5083 -0.3701  0.7776
              Bcc     0.0011     0.154     0.055     0.051  0.7883  0.1634  0.5931
 
              Baa    -0.0008    -0.101    -0.036    -0.034 -0.1466  0.9711  0.1883
    22 C(13)  Bbb    -0.0007    -0.096    -0.034    -0.032 -0.3393 -0.2282  0.9126
              Bcc     0.0015     0.197     0.070     0.066  0.9292  0.0699  0.3629
 
              Baa    -0.0022    -0.292    -0.104    -0.097 -0.2491 -0.6563  0.7122
    23 C(13)  Bbb    -0.0016    -0.220    -0.078    -0.073 -0.2484  0.7541  0.6080
              Bcc     0.0038     0.512     0.183     0.171  0.9361  0.0255  0.3509
 
              Baa    -0.0046    -0.617    -0.220    -0.206  0.0144  0.9977 -0.0660
    24 C(13)  Bbb    -0.0029    -0.386    -0.138    -0.129 -0.5019  0.0643  0.8625
              Bcc     0.0075     1.004     0.358     0.335  0.8648  0.0207  0.5017
 
              Baa    -0.0051    -0.199    -0.071    -0.066 -0.3090  0.8473 -0.4321
    25 N(14)  Bbb    -0.0030    -0.118    -0.042    -0.039 -0.3386  0.3266  0.8824
              Bcc     0.0082     0.316     0.113     0.105  0.8888  0.4189  0.1860
 
              Baa    -0.0105    -1.407    -0.502    -0.469 -0.1460  0.9821  0.1193
    26 C(13)  Bbb    -0.0042    -0.564    -0.201    -0.188  0.5088 -0.0289  0.8604
              Bcc     0.0147     1.971     0.703     0.658  0.8484  0.1864 -0.4954
 
              Baa    -0.0477    -1.839    -0.656    -0.613 -0.0501 -0.0018  0.9987
    27 N(14)  Bbb    -0.0377    -1.454    -0.519    -0.485 -0.0002  1.0000  0.0018
              Bcc     0.0854     3.293     1.175     1.099  0.9987  0.0001  0.0501
 
              Baa    -0.0004    -0.235    -0.084    -0.078 -0.1057  0.9735  0.2026
    28 H(1)   Bbb    -0.0003    -0.163    -0.058    -0.054  0.8561 -0.0145  0.5165
              Bcc     0.0007     0.398     0.142     0.133 -0.5058 -0.2281  0.8320
 
              Baa    -0.0008    -0.412    -0.147    -0.137 -0.0642  0.9977  0.0198
    29 H(1)   Bbb    -0.0004    -0.215    -0.077    -0.072  0.8363  0.0430  0.5466
              Bcc     0.0012     0.627     0.224     0.209 -0.5445 -0.0517  0.8372
 
              Baa    -0.0006    -0.303    -0.108    -0.101 -0.2120  0.9747  0.0705
    30 H(1)   Bbb    -0.0004    -0.224    -0.080    -0.075  0.8961  0.1651  0.4120
              Bcc     0.0010     0.526     0.188     0.175 -0.3899 -0.1505  0.9085
 
              Baa    -0.0011    -0.564    -0.201    -0.188 -0.2776  0.8670  0.4138
    31 H(1)   Bbb    -0.0003    -0.157    -0.056    -0.052  0.8423  0.0125  0.5389
              Bcc     0.0014     0.721     0.257     0.240 -0.4620 -0.4982  0.7337
 
              Baa    -0.0007    -0.370    -0.132    -0.123 -0.1295  0.8300  0.5425
    32 H(1)   Bbb    -0.0004    -0.203    -0.072    -0.068  0.9343 -0.0810  0.3470
              Bcc     0.0011     0.573     0.204     0.191 -0.3320 -0.5518  0.7650
 
              Baa    -0.0044    -2.356    -0.841    -0.786 -0.1956  0.9721  0.1294
    33 H(1)   Bbb    -0.0002    -0.123    -0.044    -0.041  0.0657 -0.1187  0.9908
              Bcc     0.0046     2.479     0.885     0.827  0.9785  0.2023 -0.0406
 
              Baa    -0.0011    -0.608    -0.217    -0.203 -0.2144  0.7777  0.5910
    34 H(1)   Bbb    -0.0007    -0.397    -0.142    -0.132  0.9761  0.1491  0.1579
              Bcc     0.0019     1.005     0.359     0.335 -0.0347 -0.6107  0.7911
 
              Baa    -0.0033    -1.769    -0.631    -0.590  0.1173  0.7413  0.6609
    35 H(1)   Bbb    -0.0028    -1.485    -0.530    -0.495  0.9371  0.1376 -0.3207
              Bcc     0.0061     3.253     1.161     1.085  0.3287 -0.6569  0.6785
 
              Baa    -0.0016    -0.868    -0.310    -0.290 -0.0042  0.9496 -0.3134
    36 H(1)   Bbb    -0.0001    -0.046    -0.017    -0.015  0.8640  0.1613  0.4770
              Bcc     0.0017     0.914     0.326     0.305 -0.5035  0.2688  0.8211
 
              Baa    -0.0008    -0.408    -0.146    -0.136  0.0668  0.9652 -0.2527
    37 H(1)   Bbb    -0.0003    -0.146    -0.052    -0.049  0.8292  0.0871  0.5521
              Bcc     0.0010     0.555     0.198     0.185 -0.5550  0.2464  0.7946
 
              Baa    -0.0010    -0.550    -0.196    -0.183 -0.0440  0.7542 -0.6552
    38 H(1)   Bbb    -0.0003    -0.144    -0.051    -0.048  0.8362  0.3867  0.3890
              Bcc     0.0013     0.694     0.248     0.232 -0.5467  0.5307  0.6477
 
              Baa    -0.0012    -0.638    -0.227    -0.213  0.5422 -0.2245  0.8097
    39 H(1)   Bbb    -0.0004    -0.206    -0.074    -0.069  0.0916  0.9737  0.2086
              Bcc     0.0016     0.844     0.301     0.281  0.8353  0.0390 -0.5485
 
              Baa    -0.0014    -0.722    -0.258    -0.241  0.5501  0.2227  0.8049
    40 H(1)   Bbb    -0.0004    -0.212    -0.076    -0.071  0.4677  0.7164 -0.5178
              Bcc     0.0017     0.934     0.333     0.311  0.6919 -0.6612 -0.2899
 
              Baa    -0.0035    -1.871    -0.668    -0.624  0.6007  0.3707  0.7083
    41 H(1)   Bbb    -0.0015    -0.808    -0.288    -0.269 -0.4038  0.9054 -0.1314
              Bcc     0.0050     2.679     0.956     0.894 -0.6900 -0.2071  0.6935
 
              Baa    -0.0028    -1.474    -0.526    -0.492  0.2662  0.9318 -0.2467
    42 H(1)   Bbb    -0.0009    -0.494    -0.176    -0.165 -0.0563  0.2706  0.9611
              Bcc     0.0037     1.968     0.702     0.656  0.9623 -0.2419  0.1245
 
              Baa    -0.0005    -0.289    -0.103    -0.096 -0.1484 -0.6721  0.7254
    43 H(1)   Bbb    -0.0005    -0.248    -0.089    -0.083  0.9710  0.0399  0.2356
              Bcc     0.0010     0.537     0.192     0.179 -0.1873  0.7393  0.6468
 
              Baa    -0.0004    -0.217    -0.077    -0.072  0.0055 -0.6223  0.7827
    44 H(1)   Bbb    -0.0003    -0.166    -0.059    -0.056  0.9289  0.2930  0.2264
              Bcc     0.0007     0.383     0.137     0.128 -0.3702  0.7259  0.5797
 
              Baa    -0.0003    -0.186    -0.066    -0.062 -0.0970 -0.4952  0.8633
    45 H(1)   Bbb    -0.0003    -0.160    -0.057    -0.053  0.9732  0.1348  0.1866
              Bcc     0.0006     0.346     0.123     0.115 -0.2087  0.8582  0.4689
 
              Baa    -0.0009    -0.479    -0.171    -0.160 -0.1235 -0.4763  0.8706
    46 H(1)   Bbb    -0.0004    -0.198    -0.071    -0.066  0.8500  0.4020  0.3405
              Bcc     0.0013     0.678     0.242     0.226 -0.5122  0.7820  0.3552
 
              Baa    -0.0006    -0.319    -0.114    -0.106  0.0443 -0.1890  0.9810
    47 H(1)   Bbb    -0.0005    -0.274    -0.098    -0.091  0.9603  0.2788  0.0103
              Bcc     0.0011     0.593     0.211     0.198 -0.2754  0.9416  0.1939
 
              Baa    -0.0039    -2.083    -0.743    -0.695 -0.2169 -0.4230  0.8798
    48 H(1)   Bbb    -0.0018    -0.949    -0.339    -0.316  0.5493  0.6921  0.4682
              Bcc     0.0057     3.032     1.082     1.011  0.8070 -0.5848 -0.0822
 
              Baa    -0.0011    -0.592    -0.211    -0.198 -0.4886 -0.3853  0.7829
    49 H(1)   Bbb    -0.0008    -0.442    -0.158    -0.148  0.8594 -0.3673  0.3556
              Bcc     0.0019     1.035     0.369     0.345  0.1506  0.8466  0.5106
 
              Baa    -0.0031    -1.677    -0.598    -0.559 -0.0069 -0.5844  0.8114
    50 H(1)   Bbb    -0.0025    -1.359    -0.485    -0.453  0.8497 -0.4312 -0.3034
              Bcc     0.0057     3.036     1.083     1.013  0.5272  0.6874  0.4996
 
              Baa    -0.0009    -0.460    -0.164    -0.154  0.1925  0.8498 -0.4906
    51 H(1)   Bbb    -0.0008    -0.441    -0.157    -0.147  0.6759 -0.4773 -0.5616
              Bcc     0.0017     0.901     0.322     0.301  0.7115  0.2235  0.6662
 
              Baa    -0.0004    -0.230    -0.082    -0.077  0.0272  0.9942 -0.1043
    52 H(1)   Bbb    -0.0004    -0.225    -0.080    -0.075 -0.6538  0.0966  0.7505
              Bcc     0.0009     0.455     0.162     0.152  0.7562  0.0477  0.6526
 
              Baa    -0.0004    -0.223    -0.080    -0.075  0.1707  0.7470 -0.6426
    53 H(1)   Bbb    -0.0004    -0.215    -0.077    -0.072 -0.5818  0.6027  0.5461
              Bcc     0.0008     0.439     0.157     0.146  0.7952  0.2806  0.5375
 
              Baa    -0.0006    -0.301    -0.107    -0.100 -0.2153  0.7058  0.6749
    54 H(1)   Bbb    -0.0005    -0.293    -0.104    -0.098  0.3728  0.6981 -0.6112
              Bcc     0.0011     0.593     0.212     0.198  0.9026 -0.1200  0.4135
 
              Baa    -0.0005    -0.286    -0.102    -0.096 -0.2203  0.9588  0.1792
    55 H(1)   Bbb    -0.0005    -0.277    -0.099    -0.092 -0.2413 -0.2316  0.9424
              Bcc     0.0011     0.563     0.201     0.188  0.9451  0.1644  0.2824
 
              Baa    -0.0034    -1.796    -0.641    -0.599  0.4921  0.7836 -0.3792
    56 H(1)   Bbb    -0.0032    -1.709    -0.610    -0.570 -0.5643  0.6188  0.5464
              Bcc     0.0066     3.504     1.250     1.169  0.6628 -0.0549  0.7467
 
              Baa    -0.0011    -0.602    -0.215    -0.201 -0.1310  0.9344 -0.3312
    57 H(1)   Bbb    -0.0009    -0.497    -0.177    -0.166  0.1529  0.3492  0.9245
              Bcc     0.0021     1.099     0.392     0.367  0.9795  0.0704 -0.1886
 
              Baa    -0.0033    -1.784    -0.637    -0.595  0.1404  0.9753  0.1707
    58 H(1)   Bbb    -0.0025    -1.356    -0.484    -0.452  0.5971 -0.2209  0.7711
              Bcc     0.0059     3.140     1.121     1.047  0.7898 -0.0063 -0.6134
 
              Baa    -0.2140    15.483     5.525     5.165  0.9296  0.3455  0.1281
    59 O(17)  Bbb    -0.1691    12.238     4.367     4.082 -0.3627  0.9194  0.1523
              Bcc     0.3831   -27.721    -9.891    -9.247 -0.0652 -0.1880  0.9800
 
              Baa    -0.0132    -7.038    -2.511    -2.348 -0.5067  0.8115  0.2910
    60 H(1)   Bbb    -0.0080    -4.260    -1.520    -1.421 -0.1129 -0.3971  0.9108
              Bcc     0.0212    11.298     4.032     3.769  0.8547  0.4286  0.2929
 
              Baa    -0.0080    -4.249    -1.516    -1.417  0.4925  0.7370 -0.4629
    61 H(1)   Bbb    -0.0064    -3.404    -1.215    -1.136  0.0901  0.4858  0.8694
              Bcc     0.0143     7.653     2.731     2.553  0.8656 -0.4699  0.1729
 
              Baa    -2.3634  -334.615  -119.399  -111.616 -0.4490  0.1601  0.8791
    62 Cu(63) Bbb     0.1122    15.889     5.670     5.300  0.1735  0.9807 -0.0900
              Bcc     2.2512   318.726   113.730   106.316  0.8765 -0.1121  0.4681
 

 ---------------------------------------------------------------------------------

   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20490 LenP2D=   77775.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.014824724    0.024506839   -0.001079646
      3        6          -0.025340424   -0.013359057    0.025770051
      4        6          -0.005913634    0.007037307   -0.007366528
      5        7          -0.013803598   -0.017710308    0.031453194
      6        6           0.029718024    0.006250845   -0.016817169
      7        7           0.017750486    0.026530939   -0.040638968
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.028135815   -0.008047956   -0.009041162
     10        6           0.014069822    0.020066409    0.014225872
     11        6          -0.028576448   -0.001945848    0.011055158
     12        8           0.040462057    0.054397271   -0.000110595
     13        8           0.029019873   -0.042739792   -0.013127233
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.018416275   -0.012376656    0.013441516
     16        6          -0.019382858    0.029898711    0.016581660
     17        6          -0.003258577   -0.005590447   -0.004288784
     18        7          -0.008725713    0.037519520    0.016469154
     19        6           0.024474074   -0.027240698   -0.007587458
     20        7           0.011874290   -0.041766883   -0.024305081
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.026114857    0.005751635   -0.002590578
     23        6           0.029851800    0.008267393    0.020790001
     24        6          -0.000986471   -0.002618442    0.009044006
     25        7           0.041010424    0.004467161    0.002783115
     26        6          -0.031346137   -0.005955749   -0.024885980
     27        7          -0.045246341   -0.004829353    0.001593527
     28        1          -0.014339678   -0.005024586    0.009348482
     29        1          -0.005470091    0.014836036   -0.004557105
     30        1           0.010106440    0.007809669    0.015048859
     31        1          -0.012574546   -0.022021973   -0.005547047
     32        1          -0.009004979   -0.026566668    0.001793436
     33        1           0.000840941    0.002446101   -0.007811984
     34        1           0.000764805   -0.007524100    0.009233225
     35        1           0.004151818   -0.003345131   -0.000511181
     36        1           0.017263886   -0.008036048    0.001239058
     37        1          -0.001874708   -0.001576804    0.019263951
     38        1           0.010058377    0.014959077    0.002332113
     39        1          -0.024981218    0.007174920   -0.000995658
     40        1          -0.020153324    0.014621333   -0.003429001
     41        1          -0.011771385   -0.024177776   -0.004599944
     42        1          -0.016698542   -0.016647493   -0.011019080
     43        1           0.010199714   -0.004973156    0.017440025
     44        1          -0.012157088   -0.000514238    0.011917218
     45        1           0.002044773    0.017115002    0.005592348
     46        1          -0.015876270    0.004276213   -0.020337085
     47        1          -0.014614094    0.011172220   -0.021367733
     48        1          -0.006795247   -0.005613743   -0.002830020
     49        1           0.002783690    0.009805231    0.005851263
     50        1           0.004931764   -0.000286977    0.000911063
     51        1          -0.016117350    0.006914822    0.006563743
     52        1           0.001549286   -0.005727728    0.016666336
     53        1           0.006136620    0.014904487    0.006589704
     54        1           0.024297916   -0.011791870   -0.004570991
     55        1           0.025747718   -0.004824193   -0.007737515
     56        1          -0.007794165   -0.000466505    0.000746792
     57        1           0.011584978    0.001086788   -0.004764435
     58        1          -0.001090880    0.000580580   -0.005637182
     59        8          -0.180242870   -0.005219991    0.003030581
     60        1           0.064921744    0.040396086   -0.013440836
     61        1           0.057350542   -0.037468692   -0.027182247
     62       29           0.020507795   -0.002896272    0.027457433
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.180242870 RMS     0.022071566

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.083581116 RMS     0.013155824
 Search for a local minimum.
 Step number   1 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00305   0.00309   0.00322   0.00333   0.00350
     Eigenvalues ---    0.00420   0.00484   0.00779   0.00877   0.00931
     Eigenvalues ---    0.01076   0.01272   0.01630   0.01653   0.01677
     Eigenvalues ---    0.01814   0.01942   0.01988   0.02123   0.02247
     Eigenvalues ---    0.02275   0.02303   0.02317   0.02325   0.02346
     Eigenvalues ---    0.02353   0.02418   0.02493   0.02530   0.02578
     Eigenvalues ---    0.02612   0.02726   0.02727   0.02736   0.02959
     Eigenvalues ---    0.03918   0.03966   0.04200   0.04373   0.04409
     Eigenvalues ---    0.04539   0.05058   0.05149   0.05367   0.05450
     Eigenvalues ---    0.05749   0.05764   0.05764   0.05775   0.05775
     Eigenvalues ---    0.05782   0.05782   0.05794   0.05794   0.05799
     Eigenvalues ---    0.05899   0.06321   0.06872   0.07434   0.07986
     Eigenvalues ---    0.09107   0.09186   0.09316   0.09317   0.10475
     Eigenvalues ---    0.11549   0.11994   0.12193   0.12559   0.12669
     Eigenvalues ---    0.12748   0.12784   0.13608   0.14665   0.15008
     Eigenvalues ---    0.15414   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16056   0.19016   0.20726
     Eigenvalues ---    0.21305   0.21742   0.22153   0.22522   0.22621
     Eigenvalues ---    0.22686   0.22739   0.22758   0.22924   0.23366
     Eigenvalues ---    0.23396   0.23500   0.24362   0.24472   0.24702
     Eigenvalues ---    0.24807   0.24977   0.28081   0.28860   0.28994
     Eigenvalues ---    0.29147   0.29156   0.29678   0.32169   0.32474
     Eigenvalues ---    0.32715   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.43140
     Eigenvalues ---    0.43377   0.43558   0.46720   0.46855   0.47168
     Eigenvalues ---    0.47688   0.47688   0.47688   0.50388   0.50547
     Eigenvalues ---    0.51025   0.58232   0.58341   0.58573   0.59726
     Eigenvalues ---    0.59751   0.59797   0.76359   0.788651000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.39551203D-01 EMin= 3.05126823D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.523
 Iteration  1 RMS(Cart)=  0.04504604 RMS(Int)=  0.00039369
 Iteration  2 RMS(Cart)=  0.00083002 RMS(Int)=  0.00006766
 Iteration  3 RMS(Cart)=  0.00000020 RMS(Int)=  0.00006766
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042  -0.01165   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066  -0.00094   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21175   0.01172   0.00000   0.00000   0.00000   6.21175
    X8       -8.44796   0.00819   0.00000   0.00000   0.00000  -8.44796
    Y8        1.27809   0.00422   0.00000   0.00000   0.00000   1.27809
    Z8        1.69547   0.00205   0.00000   0.00000   0.00000   1.69547
   X14       -2.73342  -0.00525   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96345   0.00680   0.00000   0.00000   0.00000   8.96345
   Z14        3.83787   0.00663   0.00000   0.00000   0.00000   3.83787
   X21       10.66066   0.00331   0.00000   0.00000   0.00000  10.66066
   Y21        0.91710   0.00382   0.00000   0.00000   0.00000   0.91710
   Z21        4.16703   0.00565   0.00000   0.00000   0.00000   4.16703
    R1        2.90042   0.01726   0.00000   0.02089   0.02095   2.92137
    R2        2.02201   0.01777   0.00000   0.01816   0.01815   2.04016
    R3        2.02201   0.01582   0.00000   0.01617   0.01615   2.03815
    R4        2.02201   0.01910   0.00000   0.01953   0.01954   2.04155
    R5        2.83198   0.00713   0.00000   0.00821   0.00823   2.84021
    R6        2.02201   0.01629   0.00000   0.01666   0.01666   2.03866
    R7        2.02201   0.01817   0.00000   0.01858   0.01858   2.04059
    R8        2.56010   0.03932   0.00000   0.02900   0.02897   2.58908
    R9        2.60959   0.01715   0.00000   0.01480   0.01483   2.62443
   R10        2.59770   0.02178   0.00000   0.01682   0.01680   2.61450
   R11        2.02201   0.00439   0.00000   0.00449   0.00449   2.02649
   R12        2.50068   0.05324   0.00000   0.03840   0.03844   2.53912
   R13        1.88973   0.01175   0.00000   0.00998   0.00998   1.89970
   R14        2.49471   0.02653   0.00000   0.01870   0.01868   2.51339
   R15        2.02201   0.00455   0.00000   0.00465   0.00465   2.02666
   R16        3.87567  -0.00027   0.00000  -0.00050  -0.00051   3.87516
   R17        2.89400   0.02667   0.00000   0.03259   0.03264   2.92664
   R18        2.02201   0.01780   0.00000   0.01820   0.01815   2.04016
   R19        2.02201   0.01864   0.00000   0.01906   0.01908   2.04108
   R20        2.02201   0.01728   0.00000   0.01767   0.01768   2.03969
   R21        2.91399   0.01539   0.00000   0.01867   0.01864   2.93263
   R22        2.02201   0.01665   0.00000   0.01702   0.01703   2.03903
   R23        2.02201   0.01571   0.00000   0.01606   0.01606   2.03807
   R24        2.88222   0.01583   0.00000   0.01901   0.01897   2.90120
   R25        2.02201   0.01754   0.00000   0.01794   0.01794   2.03994
   R26        2.02201   0.01774   0.00000   0.01814   0.01814   2.04015
   R27        2.36932   0.05391   0.00000   0.03148   0.03138   2.40070
   R28        2.38347   0.04854   0.00000   0.02772   0.02755   2.41102
   R29        4.53126  -0.01752   0.00000  -0.04939  -0.04936   4.48191
   R30        4.85524  -0.00771   0.00000  -0.03458  -0.03461   4.82062
   R31        2.89796   0.02826   0.00000   0.03479   0.03483   2.93279
   R32        2.02201   0.01871   0.00000   0.01913   0.01915   2.04116
   R33        2.02201   0.01601   0.00000   0.01637   0.01634   2.03835
   R34        2.02201   0.01709   0.00000   0.01748   0.01747   2.03948
   R35        2.82502   0.01019   0.00000   0.01246   0.01249   2.83752
   R36        2.02201   0.01432   0.00000   0.01464   0.01464   2.03664
   R37        2.02201   0.01763   0.00000   0.01803   0.01803   2.04004
   R38        2.55629   0.04072   0.00000   0.03092   0.03091   2.58720
   R39        2.61136   0.01628   0.00000   0.01388   0.01390   2.62526
   R40        2.59842   0.02865   0.00000   0.02313   0.02313   2.62155
   R41        2.02201   0.00886   0.00000   0.00906   0.00906   2.03107
   R42        2.49695   0.05629   0.00000   0.04001   0.04003   2.53699
   R43        1.88973   0.01157   0.00000   0.00982   0.00982   1.89955
   R44        2.49603   0.02328   0.00000   0.01651   0.01651   2.51254
   R45        2.02201   0.00498   0.00000   0.00509   0.00509   2.02710
   R46        3.90704   0.00464   0.00000   0.01150   0.01152   3.91856
   R47        2.89648   0.02927   0.00000   0.03519   0.03515   2.93163
   R48        2.02201   0.01699   0.00000   0.01738   0.01739   2.03940
   R49        2.02201   0.01664   0.00000   0.01702   0.01702   2.03902
   R50        2.02201   0.01654   0.00000   0.01691   0.01692   2.03892
   R51        2.82594   0.01535   0.00000   0.01747   0.01747   2.84341
   R52        2.02201   0.01696   0.00000   0.01734   0.01734   2.03935
   R53        2.02201   0.01684   0.00000   0.01722   0.01722   2.03923
   R54        2.55994   0.03872   0.00000   0.02931   0.02935   2.58929
   R55        2.59778   0.02297   0.00000   0.01916   0.01916   2.61694
   R56        2.59316   0.02874   0.00000   0.02260   0.02261   2.61577
   R57        2.02201   0.00418   0.00000   0.00427   0.00427   2.02628
   R58        2.49581   0.05927   0.00000   0.04184   0.04181   2.53762
   R59        1.88973   0.01247   0.00000   0.01059   0.01059   1.90031
   R60        2.49985   0.02230   0.00000   0.01576   0.01574   2.51559
   R61        2.02201   0.00572   0.00000   0.00585   0.00585   2.02786
   R62        3.73891   0.00843   0.00000   0.01611   0.01613   3.75504
   R63        2.26767  -0.08112   0.00000  -0.11444  -0.11437   2.15330
   R64        2.64562  -0.08358   0.00000  -0.15433  -0.15423   2.49139
   R65        3.48283   0.04527   0.00000   0.06641   0.06639   3.54922
    A1        1.91063   0.00004   0.00000  -0.00023  -0.00024   1.91039
    A2        1.91063   0.00528   0.00000   0.00939   0.00935   1.91998
    A3        1.91063   0.00594   0.00000   0.01052   0.01046   1.92109
    A4        1.91063  -0.00306   0.00000  -0.00564  -0.00561   1.90502
    A5        1.91063  -0.00344   0.00000  -0.00634  -0.00634   1.90429
    A6        1.91063  -0.00476   0.00000  -0.00770  -0.00775   1.90288
    A7        2.00184  -0.02242   0.00000  -0.02826  -0.02808   1.97376
    A8        1.84394   0.00985   0.00000   0.01603   0.01610   1.86004
    A9        1.84395   0.00843   0.00000   0.01437   0.01451   1.85845
   A10        1.84394   0.00715   0.00000   0.01151   0.01165   1.85559
   A11        1.84395   0.00902   0.00000   0.01567   0.01580   1.85975
   A12        2.09439  -0.01530   0.00000  -0.03387  -0.03394   2.06046
   A13        2.29334   0.00206   0.00000   0.00272   0.00267   2.29600
   A14        2.13749   0.00416   0.00000   0.00731   0.00736   2.14485
   A15        1.85200  -0.00619   0.00000  -0.00993  -0.00993   1.84207
   A16        1.87231   0.01492   0.00000   0.01874   0.01876   1.89107
   A17        2.20544  -0.00085   0.00000   0.00218   0.00217   2.20760
   A18        2.20544  -0.01407   0.00000  -0.02092  -0.02093   2.18451
   A19        1.90549  -0.00293   0.00000  -0.00231  -0.00230   1.90319
   A20        2.18885  -0.00042   0.00000  -0.00215  -0.00215   2.18670
   A21        2.18885   0.00335   0.00000   0.00445   0.00445   2.19329
   A22        1.89487   0.00505   0.00000   0.00925   0.00922   1.90408
   A23        2.19416  -0.00365   0.00000  -0.00659  -0.00658   2.18758
   A24        2.19416  -0.00140   0.00000  -0.00266  -0.00264   2.19152
   A25        1.90003  -0.01086   0.00000  -0.01575  -0.01577   1.88426
   A26        2.18668   0.00053   0.00000  -0.00017  -0.00027   2.18641
   A27        2.16762   0.01047   0.00000   0.01642   0.01653   2.18415
   A28        1.91063   0.00754   0.00000   0.01323   0.01318   1.92381
   A29        1.91063   0.00533   0.00000   0.00950   0.00941   1.92005
   A30        1.91063   0.00503   0.00000   0.00854   0.00847   1.91911
   A31        1.91063  -0.00574   0.00000  -0.00953  -0.00958   1.90105
   A32        1.91063  -0.00679   0.00000  -0.01222  -0.01225   1.89839
   A33        1.91063  -0.00537   0.00000  -0.00952  -0.00957   1.90106
   A34        1.98276   0.00242   0.00000   0.00568   0.00551   1.98827
   A35        1.84810   0.00327   0.00000   0.00758   0.00762   1.85573
   A36        1.84810   0.00466   0.00000   0.01322   0.01319   1.86130
   A37        1.84810  -0.00105   0.00000  -0.00213  -0.00215   1.84595
   A38        1.84810   0.00118   0.00000   0.00420   0.00410   1.85220
   A39        2.09439  -0.01031   0.00000  -0.02822  -0.02824   2.06616
   A40        2.00008  -0.00237   0.00000   0.00062   0.00045   2.00053
   A41        1.84433   0.00826   0.00000   0.01712   0.01706   1.86139
   A42        1.84433   0.00492   0.00000   0.01055   0.01061   1.85494
   A43        1.84433   0.00244   0.00000   0.00691   0.00683   1.85116
   A44        1.84433  -0.00110   0.00000  -0.00401  -0.00400   1.84033
   A45        2.09439  -0.01280   0.00000  -0.03201  -0.03205   2.06235
   A46        2.08403   0.00783   0.00000   0.00883   0.00896   2.09299
   A47        2.04894  -0.00071   0.00000  -0.00566  -0.00550   2.04344
   A48        2.15013  -0.00714   0.00000  -0.00326  -0.00357   2.14655
   A49        1.94451  -0.01536   0.00000  -0.01161  -0.01188   1.93263
   A50        1.89657  -0.00901   0.00000  -0.01573  -0.01619   1.88039
   A51        1.91063   0.01060   0.00000   0.01883   0.01870   1.92933
   A52        1.91063   0.00471   0.00000   0.00779   0.00774   1.91837
   A53        1.91063   0.00563   0.00000   0.00997   0.00988   1.92051
   A54        1.91063  -0.00803   0.00000  -0.01430  -0.01437   1.89626
   A55        1.91063  -0.00691   0.00000  -0.01119  -0.01133   1.89930
   A56        1.91063  -0.00600   0.00000  -0.01109  -0.01109   1.89954
   A57        1.99942  -0.01270   0.00000  -0.01178  -0.01167   1.98775
   A58        1.84447   0.00933   0.00000   0.01730   0.01728   1.86175
   A59        1.84447   0.00893   0.00000   0.01608   0.01609   1.86057
   A60        1.84447   0.00246   0.00000   0.00256   0.00259   1.84707
   A61        1.84447   0.00508   0.00000   0.00862   0.00865   1.85312
   A62        2.09440  -0.01512   0.00000  -0.03524  -0.03528   2.05911
   A63        2.27998   0.00421   0.00000   0.00642   0.00639   2.28636
   A64        2.14968   0.00277   0.00000   0.00467   0.00472   2.15439
   A65        1.85353  -0.00697   0.00000  -0.01109  -0.01110   1.84242
   A66        1.87085   0.01563   0.00000   0.02020   0.02022   1.89107
   A67        2.20617  -0.00594   0.00000  -0.00683  -0.00684   2.19932
   A68        2.20617  -0.00969   0.00000  -0.01337  -0.01339   2.19278
   A69        1.90532  -0.00256   0.00000  -0.00205  -0.00204   1.90328
   A70        2.18893  -0.00061   0.00000  -0.00228  -0.00228   2.18665
   A71        2.18893   0.00317   0.00000   0.00433   0.00432   2.19326
   A72        1.89419   0.00717   0.00000   0.01245   0.01244   1.90662
   A73        2.19450  -0.00419   0.00000  -0.00728  -0.00728   2.18722
   A74        2.19450  -0.00298   0.00000  -0.00517  -0.00516   2.18934
   A75        1.90079  -0.01325   0.00000  -0.01947  -0.01948   1.88132
   A76        2.11956   0.01057   0.00000   0.01559   0.01553   2.13508
   A77        2.26170   0.00261   0.00000   0.00373   0.00381   2.26550
   A78        1.91063   0.00912   0.00000   0.01621   0.01613   1.92676
   A79        1.91063   0.00572   0.00000   0.00995   0.00990   1.92053
   A80        1.91063   0.00464   0.00000   0.00789   0.00784   1.91848
   A81        1.91063  -0.00679   0.00000  -0.01141  -0.01152   1.89911
   A82        1.91063  -0.00674   0.00000  -0.01168  -0.01177   1.89886
   A83        1.91063  -0.00595   0.00000  -0.01095  -0.01098   1.89965
   A84        1.97348  -0.00745   0.00000  -0.00566  -0.00564   1.96784
   A85        1.85012   0.00633   0.00000   0.01157   0.01157   1.86169
   A86        1.85012   0.00700   0.00000   0.01366   0.01365   1.86377
   A87        1.85012   0.00362   0.00000   0.00665   0.00665   1.85677
   A88        1.85012   0.00373   0.00000   0.00728   0.00726   1.85738
   A89        2.09439  -0.01430   0.00000  -0.03447  -0.03445   2.05994
   A90        2.28544   0.00373   0.00000   0.00662   0.00664   2.29208
   A91        2.14590   0.00599   0.00000   0.00761   0.00756   2.15346
   A92        1.85173  -0.00971   0.00000  -0.01419  -0.01417   1.83756
   A93        1.87261   0.01804   0.00000   0.02247   0.02247   1.89507
   A94        2.20529  -0.00235   0.00000   0.00042   0.00042   2.20571
   A95        2.20529  -0.01569   0.00000  -0.02289  -0.02289   2.18240
   A96        1.91057  -0.00211   0.00000  -0.00064  -0.00063   1.90994
   A97        2.18631  -0.00026   0.00000  -0.00199  -0.00199   2.18432
   A98        2.18631   0.00238   0.00000   0.00263   0.00262   2.18893
   A99        1.89145   0.00546   0.00000   0.01024   0.01024   1.90169
   A100       2.19587  -0.00272   0.00000  -0.00509  -0.00509   2.19077
   A101       2.19587  -0.00275   0.00000  -0.00515  -0.00515   2.19072
   A102       1.89839  -0.01167   0.00000  -0.01786  -0.01789   1.88050
   A103       2.08017   0.00668   0.00000   0.01207   0.01216   2.09232
   A104       2.25268   0.00515   0.00000   0.00638   0.00633   2.25901
   A105       1.36223   0.02037   0.00000   0.03673   0.03697   1.39920
   A106       1.90235  -0.00110   0.00000   0.00393   0.00378   1.90613
   A107       1.88249   0.00041   0.00000   0.00047   0.00008   1.88257
   A108       2.59751  -0.00073   0.00000  -0.01283  -0.01247   2.58504
   A109       2.55413   0.01288   0.00000   0.01049   0.01084   2.56497
   A110       1.82324   0.00354   0.00000   0.00894   0.00885   1.83209
   A111       1.88585  -0.00324   0.00000  -0.00573  -0.00563   1.88022
   A112       1.96000  -0.00447   0.00000  -0.01056  -0.01058   1.94942
   A113       1.80563  -0.00495   0.00000  -0.00813  -0.00807   1.79755
   A114       1.70936   0.00205   0.00000   0.00251   0.00253   1.71189
   A115       2.22081   0.00750   0.00000   0.01464   0.01460   2.23542
    D1        3.14159  -0.00049   0.00000  -0.00148  -0.00148   3.14011
    D2        1.11832  -0.00362   0.00000  -0.01083  -0.01076   1.10756
    D3       -1.11832   0.00401   0.00000   0.01188   0.01186  -1.10646
    D4        1.04720   0.00000   0.00000  -0.00018  -0.00019   1.04701
    D5       -0.97607  -0.00313   0.00000  -0.00953  -0.00947  -0.98554
    D6        3.07047   0.00450   0.00000   0.01318   0.01315   3.08362
    D7       -1.04720  -0.00105   0.00000  -0.00295  -0.00298  -1.05018
    D8       -3.07047  -0.00417   0.00000  -0.01229  -0.01227  -3.08273
    D9        0.97607   0.00346   0.00000   0.01041   0.01036   0.98643
   D10       -1.37767   0.00009   0.00000   0.00153   0.00155  -1.37612
   D11        1.79669  -0.00132   0.00000  -0.00298  -0.00297   1.79371
   D12        0.64560   0.00477   0.00000   0.01348   0.01346   0.65906
   D13       -2.46323   0.00337   0.00000   0.00897   0.00894  -2.45429
   D14        2.88224  -0.00408   0.00000  -0.01108  -0.01102   2.87122
   D15       -0.22658  -0.00548   0.00000  -0.01559  -0.01555  -0.24213
   D16       -3.11954  -0.00357   0.00000  -0.00971  -0.00975  -3.12929
   D17        0.02205  -0.00226   0.00000  -0.00650  -0.00647   0.01558
   D18       -0.00672  -0.00221   0.00000  -0.00554  -0.00559  -0.01231
   D19        3.13487  -0.00090   0.00000  -0.00232  -0.00231   3.13256
   D20        3.12733   0.00208   0.00000   0.00569   0.00567   3.13300
   D21       -0.01426   0.00182   0.00000   0.00562   0.00561  -0.00865
   D22        0.01132   0.00089   0.00000   0.00203   0.00202   0.01334
   D23       -3.13028   0.00063   0.00000   0.00196   0.00197  -3.12831
   D24       -0.00007   0.00266   0.00000   0.00711   0.00712   0.00705
   D25       -2.89370   0.00070   0.00000   0.00288   0.00290  -2.89080
   D26        3.14152   0.00134   0.00000   0.00389   0.00390  -3.13776
   D27        0.24789  -0.00061   0.00000  -0.00034  -0.00032   0.24757
   D28       -0.01156   0.00064   0.00000   0.00222   0.00223  -0.00934
   D29        3.13003   0.00034   0.00000   0.00187   0.00187   3.13190
   D30        3.13003   0.00090   0.00000   0.00229   0.00228   3.13232
   D31       -0.01156   0.00059   0.00000   0.00193   0.00193  -0.00963
   D32        0.00723  -0.00209   0.00000  -0.00581  -0.00578   0.00145
   D33        2.90418  -0.00184   0.00000  -0.00445  -0.00448   2.89970
   D34       -3.13437  -0.00179   0.00000  -0.00545  -0.00542  -3.13979
   D35       -0.23742  -0.00154   0.00000  -0.00410  -0.00413  -0.24154
   D36        1.09615   0.00046   0.00000  -0.00052  -0.00056   1.09560
   D37        3.01046  -0.00481   0.00000  -0.00796  -0.00797   3.00249
   D38       -0.73763  -0.00195   0.00000  -0.00382  -0.00375  -0.74137
   D39       -1.76082   0.00137   0.00000  -0.00057  -0.00060  -1.76142
   D40        0.15349  -0.00390   0.00000  -0.00801  -0.00801   0.14548
   D41        2.68859  -0.00104   0.00000  -0.00387  -0.00379   2.68480
   D42        0.00000   0.00143   0.00000   0.00412   0.00414   0.00414
   D43        2.02085   0.00347   0.00000   0.00926   0.00928   2.03012
   D44       -2.02085  -0.00418   0.00000  -0.01220  -0.01222  -2.03307
   D45       -2.09440   0.00058   0.00000   0.00187   0.00186  -2.09254
   D46       -0.07355   0.00263   0.00000   0.00702   0.00699  -0.06656
   D47        2.16794  -0.00502   0.00000  -0.01445  -0.01451   2.15344
   D48        2.09439   0.00081   0.00000   0.00249   0.00253   2.09692
   D49       -2.16795   0.00286   0.00000   0.00763   0.00767  -2.16028
   D50        0.07355  -0.00479   0.00000  -0.01384  -0.01383   0.05971
   D51       -0.90364  -0.00478   0.00000  -0.01605  -0.01606  -0.91971
   D52        1.11941   0.00226   0.00000   0.00378   0.00379   1.12319
   D53       -2.92669  -0.00534   0.00000  -0.01828  -0.01829  -2.94498
   D54       -2.92449  -0.00937   0.00000  -0.02691  -0.02690  -2.95139
   D55       -0.90144  -0.00233   0.00000  -0.00708  -0.00705  -0.90849
   D56        1.33564  -0.00993   0.00000  -0.02914  -0.02912   1.30652
   D57        1.11720   0.00287   0.00000   0.00559   0.00558   1.12278
   D58        3.14025   0.00992   0.00000   0.02542   0.02543  -3.11751
   D59       -0.90585   0.00231   0.00000   0.00336   0.00335  -0.90250
   D60       -0.44793   0.00142   0.00000   0.00015   0.00014  -0.44779
   D61        2.70744   0.00341   0.00000   0.00725   0.00719   2.71463
   D62       -2.47098  -0.00899   0.00000  -0.02557  -0.02555  -2.49653
   D63        0.68439  -0.00700   0.00000  -0.01848  -0.01850   0.66589
   D64        1.57512   0.00546   0.00000   0.01080   0.01078   1.58590
   D65       -1.55270   0.00745   0.00000   0.01789   0.01783  -1.53487
   D66        2.78086   0.00804   0.00000   0.02128   0.02121   2.80206
   D67       -0.37535   0.00599   0.00000   0.01374   0.01372  -0.36163
   D68       -2.78943  -0.00709   0.00000  -0.02055  -0.02051  -2.80994
   D69        0.36650  -0.00515   0.00000  -0.01326  -0.01333   0.35316
   D70        0.17655  -0.00228   0.00000  -0.01313  -0.01309   0.16346
   D71       -0.17245   0.00384   0.00000   0.00930   0.00926  -0.16319
   D72        0.00000   0.00021   0.00000   0.00003   0.00004   0.00004
   D73        2.02296   0.00245   0.00000   0.00801   0.00799   2.03095
   D74       -2.02297  -0.00498   0.00000  -0.01458  -0.01458  -2.03754
   D75       -2.09439   0.00067   0.00000   0.00125   0.00126  -2.09314
   D76       -0.07143   0.00291   0.00000   0.00923   0.00921  -0.06222
   D77        2.16583  -0.00452   0.00000  -0.01336  -0.01336   2.15247
   D78        2.09440   0.00169   0.00000   0.00396   0.00397   2.09837
   D79       -2.16582   0.00393   0.00000   0.01194   0.01193  -2.15390
   D80        0.07143  -0.00350   0.00000  -0.01066  -0.01064   0.06079
   D81        2.39418  -0.00165   0.00000  -0.00352  -0.00353   2.39064
   D82       -0.75219  -0.00139   0.00000  -0.00393  -0.00394  -0.75613
   D83        0.37121  -0.00786   0.00000  -0.02002  -0.02003   0.35118
   D84       -2.77515  -0.00760   0.00000  -0.02044  -0.02044  -2.79559
   D85       -1.86605   0.00576   0.00000   0.01541   0.01540  -1.85065
   D86        1.27078   0.00602   0.00000   0.01499   0.01499   1.28577
   D87        3.13289   0.00162   0.00000   0.00192   0.00194   3.13483
   D88       -0.00870  -0.00080   0.00000  -0.00272  -0.00272  -0.01143
   D89       -0.00455   0.00138   0.00000   0.00225   0.00227  -0.00227
   D90        3.13705  -0.00104   0.00000  -0.00238  -0.00239   3.13465
   D91       -3.12625  -0.00166   0.00000  -0.00291  -0.00289  -3.12913
   D92        0.01535  -0.00070   0.00000  -0.00100  -0.00099   0.01435
   D93        0.01158  -0.00144   0.00000  -0.00320  -0.00317   0.00840
   D94       -3.13002  -0.00048   0.00000  -0.00130  -0.00128  -3.13130
   D95       -0.00395  -0.00102   0.00000  -0.00068  -0.00070  -0.00465
   D96        3.09103  -0.00250   0.00000  -0.00354  -0.00356   3.08747
   D97        3.13764   0.00140   0.00000   0.00395   0.00395   3.14159
   D98       -0.05056  -0.00008   0.00000   0.00109   0.00108  -0.04948
   D99       -0.01423   0.00066   0.00000   0.00260   0.00261  -0.01162
   D100       3.12736   0.00087   0.00000   0.00150   0.00151   3.12886
   D101       3.12736  -0.00030   0.00000   0.00069   0.00071   3.12807
   D102      -0.01423  -0.00009   0.00000  -0.00041  -0.00040  -0.01463
   D103       0.01129   0.00012   0.00000  -0.00129  -0.00128   0.01001
   D104      -3.07870   0.00154   0.00000   0.00154   0.00153  -3.07717
   D105      -3.13030  -0.00010   0.00000  -0.00019  -0.00017  -3.13048
   D106       0.06289   0.00132   0.00000   0.00264   0.00264   0.06553
   D107      -1.29937   0.00280   0.00000   0.00884   0.00888  -1.29049
   D108       3.01158   0.00693   0.00000   0.01493   0.01491   3.02649
   D109       0.71774  -0.00027   0.00000   0.00091   0.00092   0.71867
   D110       1.78500   0.00059   0.00000   0.00476   0.00477   1.78977
   D111      -0.18724   0.00473   0.00000   0.01085   0.01081  -0.17644
   D112      -2.48108  -0.00248   0.00000  -0.00316  -0.00318  -2.48426
   D113       0.00000  -0.00042   0.00000  -0.00137  -0.00138  -0.00138
   D114      -2.01965  -0.00476   0.00000  -0.01350  -0.01351  -2.03316
   D115       2.01965   0.00445   0.00000   0.01279   0.01279   2.03244
   D116       2.09440   0.00035   0.00000   0.00067   0.00069   2.09508
   D117       0.07474  -0.00399   0.00000  -0.01146  -0.01145   0.06330
   D118      -2.16914   0.00522   0.00000   0.01483   0.01486  -2.15428
   D119      -2.09439  -0.00059   0.00000  -0.00182  -0.00182  -2.09622
   D120       2.16914  -0.00493   0.00000  -0.01395  -0.01396   2.15518
   D121      -0.07474   0.00428   0.00000   0.01234   0.01235  -0.06240
   D122      -0.54290   0.00028   0.00000   0.00109   0.00109  -0.54181
   D123       2.57988   0.00096   0.00000   0.00385   0.00386   2.58374
   D124       1.47676   0.00623   0.00000   0.01615   0.01615   1.49291
   D125      -1.68365   0.00690   0.00000   0.01891   0.01892  -1.66473
   D126      -2.56255  -0.00655   0.00000  -0.01687  -0.01688  -2.57943
   D127       0.56023  -0.00587   0.00000  -0.01411  -0.01411   0.54612
   D128       3.13232  -0.00037   0.00000   0.00077   0.00076   3.13308
   D129      -0.00927   0.00039   0.00000   0.00171   0.00172  -0.00755
   D130       0.00716  -0.00107   0.00000  -0.00179  -0.00178   0.00538
   D131      -3.13443  -0.00031   0.00000  -0.00084  -0.00083  -3.13526
   D132      -3.13415   0.00048   0.00000   0.00011   0.00009  -3.13406
   D133       0.00744   0.00015   0.00000  -0.00023  -0.00024   0.00720
   D134      -0.00735   0.00110   0.00000   0.00242   0.00239  -0.00496
   D135       3.13424   0.00077   0.00000   0.00208   0.00206   3.13630
   D136      -0.00464   0.00082   0.00000   0.00069   0.00067  -0.00396
   D137      -2.83601  -0.00040   0.00000  -0.00177  -0.00176  -2.83776
   D138       3.13696   0.00006   0.00000  -0.00026  -0.00026   3.13669
   D139       0.30558  -0.00116   0.00000  -0.00272  -0.00269   0.30289
   D140       0.00457  -0.00051   0.00000  -0.00192  -0.00193   0.00264
   D141      -3.13702  -0.00043   0.00000  -0.00079  -0.00079  -3.13781
   D142      -3.13702  -0.00018   0.00000  -0.00157  -0.00160  -3.13862
   D143       0.00457  -0.00011   0.00000  -0.00045  -0.00045   0.00412
   D144       0.00003  -0.00019   0.00000   0.00075   0.00076   0.00080
   D145       2.79122   0.00104   0.00000   0.00412   0.00415   2.79538
   D146      -3.14156  -0.00027   0.00000  -0.00037  -0.00038   3.14125
   D147      -0.35037   0.00096   0.00000   0.00300   0.00301  -0.34736
   D148      -0.94315  -0.00269   0.00000  -0.00605  -0.00604  -0.94919
   D149       0.98317  -0.00212   0.00000  -0.00178  -0.00175   0.98141
   D150       2.92253   0.00033   0.00000   0.00234   0.00237   2.92490
   D151       2.57991  -0.00095   0.00000  -0.00462  -0.00465   2.57526
   D152      -1.77696  -0.00038   0.00000  -0.00034  -0.00036  -1.77732
   D153       0.16241   0.00207   0.00000   0.00377   0.00376   0.16617
   D154       0.00000  -0.00316   0.00000  -0.00687  -0.00687  -0.00687
   D155       1.83244   0.00352   0.00000   0.00414   0.00414   1.83658
   D156       0.00001   0.00199   0.00000   0.00844   0.00861   0.00862
   D157      -1.85601  -0.00238   0.00000  -0.00571  -0.00567  -1.86168
   D158      -0.12903  -0.00563   0.00000  -0.00954  -0.00972  -0.13875
   D159      -2.03588  -0.00928   0.00000  -0.01768  -0.01773  -2.05361
   D160       2.26375  -0.00808   0.00000  -0.01606  -0.01624   2.24751
   D161       1.32233   0.01649   0.00000   0.03193   0.03196   1.35429
   D162      -0.58452   0.01284   0.00000   0.02379   0.02395  -0.56057
   D163      -2.56807   0.01404   0.00000   0.02540   0.02544  -2.54263
         Item               Value     Threshold  Converged?
 Maximum Force            0.083257     0.000450     NO 
 RMS     Force            0.013324     0.000300     NO 
 Maximum Displacement     0.202942     0.001800     NO 
 RMS     Displacement     0.045210     0.001200     NO 
 Predicted change in Energy=-6.136226D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.063670   -1.896743    3.309666
      2          6           0       -2.543559   -3.020584    2.384280
      3          6           0       -1.325369   -2.621468    1.599648
      4          6           0       -1.181654   -1.862455    0.468116
      5          7           0       -0.043146   -3.036816    1.934487
      6          6           0        0.828041   -2.529464    1.046228
      7          7           0        0.162593   -1.813226    0.144474
      8          6           0       -4.456470    0.710300    0.908348
      9          6           0       -5.570029    0.497969   -0.146833
     10          6           0       -5.253138   -0.615051   -1.180804
     11          6           0       -3.898087   -0.465257   -1.886765
     12          8           0       -3.367317    0.683148   -2.002297
     13          8           0       -3.367130   -1.526306   -2.355885
     14          6           0       -1.437410    4.785432    2.025621
     15          6           0       -1.488742    4.230466    0.577180
     16          6           0       -0.460503    3.173451    0.294175
     17          6           0       -0.556517    1.983651   -0.376314
     18          7           0        0.862926    3.262858    0.707087
     19          6           0        1.527160    2.173988    0.288155
     20          7           0        0.689934    1.374750   -0.366104
     21          6           0        5.655243    0.536371    2.219625
     22          6           0        6.093208   -0.174949    0.912375
     23          6           0        4.953102   -0.381812   -0.047518
     24          6           0        3.615904   -0.589705    0.167212
     25          7           0        5.104983   -0.374431   -1.423969
     26          6           0        3.911742   -0.575596   -2.006167
     27          7           0        2.985839   -0.710752   -1.059324
     28          1           0       -3.936454   -2.244117    3.841763
     29          1           0       -3.327599   -1.029778    2.724883
     30          1           0       -2.300779   -1.621304    4.023296
     31          1           0       -3.321732   -3.208532    1.661118
     32          1           0       -2.242022   -3.832976    3.028588
     33          1           0       -1.967047   -1.380771   -0.080631
     34          1           0        0.191728   -3.622960    2.716698
     35          1           0        1.889860   -2.679166    1.063774
     36          1           0       -3.636901    0.031101    0.727937
     37          1           0       -4.847444    0.532046    1.899291
     38          1           0       -4.086565    1.722883    0.854919
     39          1           0       -6.439229    0.156900    0.393930
     40          1           0       -5.642994    1.416091   -0.707983
     41          1           0       -5.202579   -1.542664   -0.631003
     42          1           0       -5.994837   -0.524331   -1.960028
     43          1           0       -0.652505    4.302465    2.588966
     44          1           0       -2.378372    4.605882    2.521433
     45          1           0       -1.250038    5.848141    2.008019
     46          1           0       -2.445576    3.747348    0.464925
     47          1           0       -1.258699    5.056934   -0.078136
     48          1           0       -1.444991    1.584025   -0.830291
     49          1           0        1.256136    4.021785    1.236085
     50          1           0        2.569120    1.980934    0.454657
     51          1           0        4.598476    0.753736    2.193628
     52          1           0        5.859767   -0.094946    3.070425
     53          1           0        6.197836    1.461917    2.334051
     54          1           0        6.435515   -1.158605    1.194984
     55          1           0        6.792026    0.482711    0.418797
     56          1           0        3.126482   -0.649770    1.119369
     57          1           0        5.974983   -0.238918   -1.909742
     58          1           0        3.733598   -0.621168   -3.063392
     59          8           0       -0.034769   -0.302419   -2.729286
     60          1           0       -0.883533   -1.062384   -2.707931
     61          1           0       -1.042795    0.494164   -2.433522
     62         29           0        1.013568   -0.503104   -1.183899
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1792484      0.0926703      0.0830031
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3239.0205589627 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20468 LenP2D=   77539.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.39D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984    0.005694    0.000273   -0.000261 Ang=   0.65 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7587 S= 0.5043
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     8 forward-backward iterations
 EnCoef did     4 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1493.79367929     A.U. after   30 cycles
            NFock= 30  Conv=0.48D-08     -V/T= 2.0531
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7571 S= 0.5036
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7571,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20468 LenP2D=   77539.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.013555706    0.023330162    0.000302480
      3        6          -0.014499188   -0.008141954    0.011241101
      4        6          -0.005445413    0.003082659   -0.000563927
      5        7          -0.006815523   -0.008488650    0.017149886
      6        6           0.016571653    0.003275219   -0.009437935
      7        7           0.011139648    0.013706134   -0.023130396
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.027183517   -0.008584708   -0.005416518
     10        6           0.015364747    0.018599411    0.011552780
     11        6          -0.023228886    0.002422096    0.008743717
     12        8           0.031181399    0.028765669   -0.000032921
     13        8           0.022555837   -0.024609421   -0.006944514
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.018061204   -0.009446686    0.015812685
     16        6          -0.011512595    0.013720550    0.008439334
     17        6          -0.003521476    0.000101884   -0.000542991
     18        7          -0.003473478    0.020452656    0.008453195
     19        6           0.014062973   -0.015417367   -0.004261537
     20        7           0.005347071   -0.021091252   -0.014259333
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.025685870    0.006686065    0.000652021
     23        6           0.013351061    0.005346263    0.012851866
     24        6           0.004058169   -0.001372177    0.006377806
     25        7           0.022453159    0.001864851   -0.000049761
     26        6          -0.017561120   -0.004002617   -0.013859861
     27        7          -0.022760063   -0.001239571    0.003991283
     28        1          -0.008977433   -0.002261741    0.006242745
     29        1          -0.003155499    0.008906453   -0.002670291
     30        1           0.006048425    0.004662982    0.009090468
     31        1          -0.008235263   -0.017418623   -0.001330739
     32        1          -0.009326440   -0.018507140   -0.000853756
     33        1           0.001026086    0.001272689   -0.005941702
     34        1           0.000715053   -0.004474318    0.005066599
     35        1           0.002648943   -0.002931356   -0.000223464
     36        1           0.010854389   -0.004866827    0.001081254
     37        1          -0.001201991   -0.000566249    0.011789284
     38        1           0.006602155    0.009168915    0.001513119
     39        1          -0.018018693    0.008348222   -0.003076353
     40        1          -0.016497300    0.009512000   -0.000683640
     41        1          -0.010469550   -0.016508456   -0.006104123
     42        1          -0.011862510   -0.014603102   -0.005928451
     43        1           0.006018259   -0.003123983    0.010778027
     44        1          -0.007481615   -0.000286583    0.007699821
     45        1           0.001077923    0.010666869    0.003536892
     46        1          -0.010946763    0.005596454   -0.015923765
     47        1          -0.013812631    0.006465230   -0.014491389
     48        1          -0.003830463   -0.004112452   -0.001934685
     49        1           0.002032907    0.005494670    0.003068668
     50        1           0.003273251    0.000421718    0.000764646
     51        1          -0.009849457    0.004361331    0.003986502
     52        1           0.001037569   -0.003386873    0.010363991
     53        1           0.003824694    0.009263679    0.004092738
     54        1           0.019364071   -0.005932161   -0.004234815
     55        1           0.019103760   -0.006333362   -0.003989733
     56        1          -0.006086315   -0.000292093    0.000254233
     57        1           0.006418461    0.000344581   -0.003233566
     58        1          -0.000022377    0.000653370   -0.003670082
     59        8          -0.169519600    0.004355827    0.012939054
     60        1           0.057328629    0.030508473   -0.014779869
     61        1           0.062150221   -0.037202036   -0.027419848
     62       29           0.017737016   -0.001325555    0.022588405
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.169519600 RMS     0.017877437

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.085575355 RMS     0.009288804
 Search for a local minimum.
 Step number   2 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -6.37D-02 DEPred=-6.14D-02 R= 1.04D+00
 TightC=F SS=  1.41D+00  RLast= 3.26D-01 DXNew= 5.0454D-01 9.7932D-01
 Trust test= 1.04D+00 RLast= 3.26D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.600 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.08655507 RMS(Int)=  0.00615825
 Iteration  2 RMS(Cart)=  0.00990758 RMS(Int)=  0.00040926
 Iteration  3 RMS(Cart)=  0.00006780 RMS(Int)=  0.00040784
 New curvilinear step failed, DQL= 3.38D-06 SP=-5.12D-03.
 ITry= 1 IFail=1 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08655507 RMS(Int)=  0.00615825
 Iteration  2 RMS(Cart)=  0.00990758 RMS(Int)=  0.00040926
 Iteration  3 RMS(Cart)=  0.00006780 RMS(Int)=  0.00040784
 New curvilinear step failed, DQL= 3.38D-06 SP=-5.12D-03.
 ITry= 2 IFail=1 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08655507 RMS(Int)=  0.00615825
 Iteration  2 RMS(Cart)=  0.00990758 RMS(Int)=  0.00040926
 Iteration  3 RMS(Cart)=  0.00006780 RMS(Int)=  0.00040784
 New curvilinear step failed, DQL= 3.38D-06 SP=-5.12D-03.
 ITry= 3 IFail=1 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08655507 RMS(Int)=  0.00615825
 Iteration  2 RMS(Cart)=  0.00990758 RMS(Int)=  0.00040926
 Iteration  3 RMS(Cart)=  0.00006780 RMS(Int)=  0.00040784
 New curvilinear step failed, DQL= 3.38D-06 SP=-5.12D-03.
 ITry= 4 IFail=1 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08655507 RMS(Int)=  0.00615825
 Iteration  2 RMS(Cart)=  0.00990758 RMS(Int)=  0.00040926
 Iteration  3 RMS(Cart)=  0.00006780 RMS(Int)=  0.00040784
 New curvilinear step failed, DQL= 3.38D-06 SP=-5.12D-03.
 ITry= 5 IFail=1 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08655507 RMS(Int)=  0.00615825
 Iteration  2 RMS(Cart)=  0.00990758 RMS(Int)=  0.00040926
 Iteration  3 RMS(Cart)=  0.00006780 RMS(Int)=  0.00040784
 New curvilinear step failed, DQL= 3.38D-06 SP=-5.12D-03.
 ITry= 6 IFail=1 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08655507 RMS(Int)=  0.00615825
 Iteration  2 RMS(Cart)=  0.00990758 RMS(Int)=  0.00040926
 Iteration  3 RMS(Cart)=  0.00006780 RMS(Int)=  0.00040784
 New curvilinear step failed, DQL= 3.38D-06 SP=-5.12D-03.
 ITry= 7 IFail=1 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08655507 RMS(Int)=  0.00615825
 Iteration  2 RMS(Cart)=  0.00990758 RMS(Int)=  0.00040926
 Iteration  3 RMS(Cart)=  0.00006780 RMS(Int)=  0.00040784
 New curvilinear step failed, DQL= 3.38D-06 SP=-5.12D-03.
 ITry= 8 IFail=1 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08655507 RMS(Int)=  0.00615825
 Iteration  2 RMS(Cart)=  0.00990758 RMS(Int)=  0.00040926
 Iteration  3 RMS(Cart)=  0.00006780 RMS(Int)=  0.00040784
 New curvilinear step failed, DQL= 3.38D-06 SP=-5.12D-03.
 ITry= 9 IFail=1 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08655507 RMS(Int)=  0.00615825
 Iteration  2 RMS(Cart)=  0.00990758 RMS(Int)=  0.00040926
 Iteration  3 RMS(Cart)=  0.00006780 RMS(Int)=  0.00040784
 New curvilinear step failed, DQL= 3.38D-06 SP=-5.12D-03.
 ITry=10 IFail=1 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01811971 RMS(Int)=  0.02771646 XScale=  4.99645363
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01812360 RMS(Int)=  0.02077553 XScale=  2.49654400
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01814013 RMS(Int)=  0.01383663 XScale=  1.66347844
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01818609 RMS(Int)=  0.00692165 XScale=  1.24730523
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01834462 RMS(Int)=  0.00071560 XScale=  0.99831579
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00366892 RMS(Int)=  0.00554373 XScale=  1.18810219
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00367935 RMS(Int)=  0.00416930 XScale=  1.13432543
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00369494 RMS(Int)=  0.00280163 XScale=  1.08529184
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00372178 RMS(Int)=  0.00145531 XScale=  1.04045794
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00378717 RMS(Int)=  0.00042492 XScale=  0.99947546
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00026162 RMS(Int)=  0.00040509 XScale=  0.99989447
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000285 RMS(Int)=  0.00040505 XScale=  0.99991090
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001355 RMS(Int)=  0.00001881 XScale=  5.07877835
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001355 RMS(Int)=  0.00001437 XScale=  2.53981602
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001356 RMS(Int)=  0.00001008 XScale=  1.69349624
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001357 RMS(Int)=  0.00000620 XScale=  1.27032815
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001361 RMS(Int)=  0.00000416 XScale=  1.01638744
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000415 XScale=  1.01638819
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042  -0.00772   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066   0.00061   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21175   0.00847   0.00000   0.00000   0.00000   6.21174
    X8       -8.44796   0.00884   0.00000   0.00000  -0.00001  -8.44797
    Y8        1.27809   0.00451   0.00000   0.00000   0.00001   1.27809
    Z8        1.69547   0.00313   0.00000   0.00000   0.00001   1.69548
   X14       -2.73342  -0.00372   0.00000   0.00000   0.00000  -2.73341
   Y14        8.96345   0.00535   0.00000   0.00000  -0.00001   8.96344
   Z14        3.83787   0.00762   0.00000   0.00000   0.00000   3.83787
   X21       10.66066   0.00096   0.00000   0.00000   0.00000  10.66065
   Y21        0.91710   0.00436   0.00000   0.00000   0.00000   0.91711
   Z21        4.16703   0.00622   0.00000   0.00000   0.00000   4.16703
    R1        2.92137   0.00973   0.04190   0.00000   0.04208   2.96345
    R2        2.04016   0.01106   0.03630   0.00000   0.03631   2.07647
    R3        2.03815   0.00939   0.03229   0.00000   0.03230   2.07045
    R4        2.04155   0.01146   0.03908   0.00000   0.03908   2.08063
    R5        2.84021   0.00363   0.01646   0.00000   0.01655   2.85676
    R6        2.03866   0.00981   0.03331   0.00000   0.03331   2.07198
    R7        2.04059   0.01087   0.03716   0.00000   0.03718   2.07776
    R8        2.58908   0.01953   0.05795   0.00000   0.05781   2.64689
    R9        2.62443   0.01055   0.02966   0.00000   0.02988   2.65430
   R10        2.61450   0.01269   0.03361   0.00000   0.03351   2.64801
   R11        2.02649   0.00285   0.00897   0.00000   0.00898   2.03547
   R12        2.53912   0.02880   0.07687   0.00000   0.07707   2.61619
   R13        1.89970   0.00672   0.01995   0.00000   0.01995   1.91965
   R14        2.51339   0.01476   0.03736   0.00000   0.03729   2.55068
   R15        2.02666   0.00303   0.00931   0.00000   0.00931   2.03597
   R16        3.87516  -0.00056  -0.00101   0.00000  -0.00105   3.87412
   R17        2.92664   0.01290   0.06528   0.00000   0.06543   2.99207
   R18        2.04016   0.01111   0.03631   0.00000   0.03632   2.07648
   R19        2.04108   0.01134   0.03815   0.00000   0.03816   2.07924
   R20        2.03969   0.01080   0.03536   0.00000   0.03537   2.07505
   R21        2.93263   0.00745   0.03728   0.00000   0.03711   2.96974
   R22        2.03903   0.01033   0.03405   0.00000   0.03406   2.07309
   R23        2.03807   0.00957   0.03212   0.00000   0.03213   2.07019
   R24        2.90120   0.00721   0.03794   0.00000   0.03773   2.93892
   R25        2.03994   0.01065   0.03587   0.00000   0.03588   2.07582
   R26        2.04015   0.01114   0.03628   0.00000   0.03629   2.07644
   R27        2.40070   0.03069   0.06275   0.00000   0.06214   2.46284
   R28        2.41102   0.02939   0.05510   0.00000   0.05403   2.46505
   R29        4.48191  -0.01401  -0.09871   0.00000  -0.09848   4.38342
   R30        4.82062  -0.00835  -0.06923   0.00000  -0.06945   4.75117
   R31        2.93279   0.01425   0.06966   0.00000   0.06977   3.00256
   R32        2.04116   0.01138   0.03830   0.00000   0.03830   2.07946
   R33        2.03835   0.01011   0.03268   0.00000   0.03268   2.07103
   R34        2.03948   0.01065   0.03494   0.00000   0.03494   2.07442
   R35        2.83752   0.00544   0.02499   0.00000   0.02517   2.86269
   R36        2.03664   0.00891   0.02927   0.00000   0.02927   2.06592
   R37        2.04004   0.01076   0.03605   0.00000   0.03606   2.07610
   R38        2.58720   0.02039   0.06183   0.00000   0.06182   2.64902
   R39        2.62526   0.01038   0.02781   0.00000   0.02791   2.65317
   R40        2.62155   0.01687   0.04627   0.00000   0.04629   2.66784
   R41        2.03107   0.00551   0.01812   0.00000   0.01812   2.04919
   R42        2.53699   0.02996   0.08007   0.00000   0.08024   2.61723
   R43        1.89955   0.00656   0.01965   0.00000   0.01965   1.91920
   R44        2.51254   0.01317   0.03302   0.00000   0.03303   2.54557
   R45        2.02710   0.00322   0.01019   0.00000   0.01019   2.03728
   R46        3.91856   0.00366   0.02303   0.00000   0.02316   3.94172
   R47        2.93163   0.01467   0.07031   0.00000   0.07018   3.00181
   R48        2.03940   0.01043   0.03478   0.00000   0.03478   2.07418
   R49        2.03902   0.01034   0.03403   0.00000   0.03403   2.07306
   R50        2.03892   0.01031   0.03383   0.00000   0.03383   2.07275
   R51        2.84341   0.00819   0.03493   0.00000   0.03494   2.87835
   R52        2.03935   0.01045   0.03468   0.00000   0.03469   2.07404
   R53        2.03923   0.01033   0.03444   0.00000   0.03444   2.07366
   R54        2.58929   0.01961   0.05870   0.00000   0.05891   2.64820
   R55        2.61694   0.01434   0.03832   0.00000   0.03830   2.65524
   R56        2.61577   0.01692   0.04522   0.00000   0.04528   2.66105
   R57        2.02628   0.00302   0.00854   0.00000   0.00854   2.03482
   R58        2.53762   0.03129   0.08363   0.00000   0.08349   2.62111
   R59        1.90031   0.00716   0.02118   0.00000   0.02118   1.92149
   R60        2.51559   0.01257   0.03149   0.00000   0.03141   2.54700
   R61        2.02786   0.00360   0.01170   0.00000   0.01170   2.03956
   R62        3.75504   0.00692   0.03225   0.00000   0.03234   3.78738
   R63        2.15330  -0.06987  -0.22875   0.00000  -0.22841   1.92489
   R64        2.49139  -0.08558  -0.30846   0.00000  -0.30785   2.18354
   R65        3.54922   0.03607   0.13277   0.00000   0.13265   3.68187
    A1        1.91039   0.00075  -0.00049   0.00000  -0.00049   1.90989
    A2        1.91998   0.00324   0.01870   0.00000   0.01851   1.93849
    A3        1.92109   0.00353   0.02092   0.00000   0.02072   1.94181
    A4        1.90502  -0.00221  -0.01122   0.00000  -0.01123   1.89379
    A5        1.90429  -0.00248  -0.01268   0.00000  -0.01269   1.89160
    A6        1.90288  -0.00293  -0.01550   0.00000  -0.01589   1.88699
    A7        1.97376  -0.01472  -0.05616   0.00000  -0.05517   1.91858
    A8        1.86004   0.00706   0.03219   0.00000   0.03265   1.89269
    A9        1.85845   0.00627   0.02901   0.00000   0.02977   1.88822
   A10        1.85559   0.00537   0.02330   0.00000   0.02409   1.87968
   A11        1.85975   0.00664   0.03160   0.00000   0.03237   1.89211
   A12        2.06046  -0.01234  -0.06788   0.00000  -0.06830   1.99216
   A13        2.29600   0.00044   0.00533   0.00000   0.00499   2.30100
   A14        2.14485   0.00288   0.01472   0.00000   0.01502   2.15987
   A15        1.84207  -0.00329  -0.01986   0.00000  -0.01987   1.82220
   A16        1.89107   0.00809   0.03751   0.00000   0.03764   1.92870
   A17        2.20760   0.00101   0.00434   0.00000   0.00426   2.21186
   A18        2.18451  -0.00910  -0.04186   0.00000  -0.04194   2.14257
   A19        1.90319  -0.00120  -0.00460   0.00000  -0.00456   1.89863
   A20        2.18670  -0.00017  -0.00430   0.00000  -0.00432   2.18238
   A21        2.19329   0.00137   0.00889   0.00000   0.00888   2.20217
   A22        1.90408   0.00185   0.01844   0.00000   0.01822   1.92230
   A23        2.18758  -0.00217  -0.01315   0.00000  -0.01304   2.17454
   A24        2.19152   0.00032  -0.00529   0.00000  -0.00518   2.18634
   A25        1.88426  -0.00547  -0.03154   0.00000  -0.03163   1.85263
   A26        2.18641  -0.00147  -0.00054   0.00000  -0.00119   2.18522
   A27        2.18415   0.00705   0.03306   0.00000   0.03378   2.21794
   A28        1.92381   0.00471   0.02636   0.00000   0.02599   1.94980
   A29        1.92005   0.00339   0.01882   0.00000   0.01849   1.93853
   A30        1.91911   0.00316   0.01694   0.00000   0.01668   1.93579
   A31        1.90105  -0.00359  -0.01917   0.00000  -0.01962   1.88143
   A32        1.89839  -0.00446  -0.02449   0.00000  -0.02478   1.87360
   A33        1.90106  -0.00345  -0.01914   0.00000  -0.01935   1.88171
   A34        1.98827   0.00006   0.01102   0.00000   0.01005   1.99833
   A35        1.85573   0.00292   0.01524   0.00000   0.01544   1.87117
   A36        1.86130   0.00408   0.02638   0.00000   0.02618   1.88748
   A37        1.84595  -0.00002  -0.00430   0.00000  -0.00441   1.84154
   A38        1.85220   0.00183   0.00820   0.00000   0.00761   1.85981
   A39        2.06616  -0.00914  -0.05647   0.00000  -0.05657   2.00959
   A40        2.00053  -0.00118   0.00090   0.00000  -0.00009   2.00044
   A41        1.86139   0.00648   0.03412   0.00000   0.03377   1.89516
   A42        1.85494   0.00380   0.02123   0.00000   0.02163   1.87657
   A43        1.85116   0.00196   0.01366   0.00000   0.01319   1.86435
   A44        1.84033  -0.00084  -0.00800   0.00000  -0.00793   1.83240
   A45        2.06235  -0.01082  -0.06409   0.00000  -0.06426   1.99808
   A46        2.09299   0.00815   0.01792   0.00000   0.01875   2.11174
   A47        2.04344   0.00051  -0.01100   0.00000  -0.01003   2.03341
   A48        2.14655  -0.00869  -0.00715   0.00000  -0.00907   2.13749
   A49        1.93263  -0.00800  -0.02376   0.00000  -0.02538   1.90725
   A50        1.88039  -0.00679  -0.03237   0.00000  -0.03525   1.84514
   A51        1.92933   0.00653   0.03740   0.00000   0.03681   1.96615
   A52        1.91837   0.00280   0.01548   0.00000   0.01520   1.93357
   A53        1.92051   0.00344   0.01976   0.00000   0.01930   1.93981
   A54        1.89626  -0.00513  -0.02874   0.00000  -0.02917   1.86709
   A55        1.89930  -0.00418  -0.02266   0.00000  -0.02339   1.87591
   A56        1.89954  -0.00379  -0.02218   0.00000  -0.02233   1.87721
   A57        1.98775  -0.00835  -0.02333   0.00000  -0.02273   1.96502
   A58        1.86175   0.00672   0.03456   0.00000   0.03450   1.89625
   A59        1.86057   0.00629   0.03218   0.00000   0.03222   1.89278
   A60        1.84707   0.00219   0.00519   0.00000   0.00539   1.85246
   A61        1.85312   0.00426   0.01730   0.00000   0.01742   1.87054
   A62        2.05911  -0.01231  -0.07056   0.00000  -0.07074   1.98837
   A63        2.28636   0.00217   0.01277   0.00000   0.01254   2.29891
   A64        2.15439   0.00112   0.00943   0.00000   0.00972   2.16411
   A65        1.84242  -0.00328  -0.02221   0.00000  -0.02226   1.82016
   A66        1.89107   0.00787   0.04044   0.00000   0.04058   1.93165
   A67        2.19932  -0.00198  -0.01369   0.00000  -0.01379   2.18554
   A68        2.19278  -0.00589  -0.02677   0.00000  -0.02688   2.16590
   A69        1.90328  -0.00119  -0.00408   0.00000  -0.00406   1.89921
   A70        2.18665  -0.00010  -0.00457   0.00000  -0.00458   2.18207
   A71        2.19326   0.00129   0.00865   0.00000   0.00863   2.20189
   A72        1.90662   0.00314   0.02488   0.00000   0.02482   1.93144
   A73        2.18722  -0.00260  -0.01455   0.00000  -0.01452   2.17270
   A74        2.18934  -0.00054  -0.01033   0.00000  -0.01030   2.17904
   A75        1.88132  -0.00654  -0.03896   0.00000  -0.03904   1.84228
   A76        2.13508   0.00645   0.03105   0.00000   0.03066   2.16575
   A77        2.26550   0.00004   0.00762   0.00000   0.00806   2.27356
   A78        1.92676   0.00555   0.03225   0.00000   0.03176   1.95852
   A79        1.92053   0.00336   0.01980   0.00000   0.01943   1.93996
   A80        1.91848   0.00270   0.01569   0.00000   0.01540   1.93387
   A81        1.89911  -0.00410  -0.02305   0.00000  -0.02361   1.87550
   A82        1.89886  -0.00413  -0.02354   0.00000  -0.02395   1.87491
   A83        1.89965  -0.00366  -0.02197   0.00000  -0.02213   1.87752
   A84        1.96784  -0.00432  -0.01129   0.00000  -0.01120   1.95663
   A85        1.86169   0.00445   0.02314   0.00000   0.02312   1.88481
   A86        1.86377   0.00507   0.02731   0.00000   0.02727   1.89105
   A87        1.85677   0.00294   0.01329   0.00000   0.01326   1.87002
   A88        1.85738   0.00295   0.01453   0.00000   0.01443   1.87182
   A89        2.05994  -0.01166  -0.06890   0.00000  -0.06879   1.99115
   A90        2.29208   0.00264   0.01329   0.00000   0.01343   2.30551
   A91        2.15346   0.00218   0.01511   0.00000   0.01481   2.16828
   A92        1.83756  -0.00481  -0.02833   0.00000  -0.02820   1.80936
   A93        1.89507   0.00926   0.04493   0.00000   0.04492   1.93999
   A94        2.20571   0.00070   0.00085   0.00000   0.00085   2.20656
   A95        2.18240  -0.00996  -0.04578   0.00000  -0.04577   2.13663
   A96        1.90994  -0.00118  -0.00126   0.00000  -0.00121   1.90873
   A97        2.18432   0.00036  -0.00398   0.00000  -0.00401   2.18031
   A98        2.18893   0.00083   0.00524   0.00000   0.00522   2.19415
   A99        1.90169   0.00269   0.02048   0.00000   0.02047   1.92216
   A100       2.19077  -0.00206  -0.01019   0.00000  -0.01019   2.18059
   A101       2.19072  -0.00063  -0.01029   0.00000  -0.01029   2.18043
   A102       1.88050  -0.00595  -0.03578   0.00000  -0.03597   1.84453
   A103       2.09232   0.00500   0.02431   0.00000   0.02484   2.11716
   A104       2.25901   0.00120   0.01265   0.00000   0.01235   2.27136
   A105       1.39920   0.01958   0.07394   0.00000   0.07544   1.47464
   A106       1.90613   0.00048   0.00756   0.00000   0.00675   1.91287
   A107       1.88257  -0.00075   0.00015   0.00000  -0.00226   1.88031
   A108       2.58504  -0.00408  -0.02494   0.00000  -0.02273   2.56230
   A109       2.56497   0.00894   0.02169   0.00000   0.02391   2.58888
   A110       1.83209   0.00422   0.01771   0.00000   0.01722   1.84930
   A111       1.88022  -0.00293  -0.01125   0.00000  -0.01059   1.86963
   A112       1.94942  -0.00371  -0.02117   0.00000  -0.02132   1.92810
   A113       1.79755  -0.00322  -0.01615   0.00000  -0.01581   1.78174
   A114       1.71189   0.00035   0.00506   0.00000   0.00516   1.71705
   A115       2.23542   0.00611   0.02920   0.00000   0.02899   2.26440
    D1        3.14011  -0.00035  -0.00296   0.00000  -0.00303   3.13709
    D2        1.10756  -0.00327  -0.02152   0.00000  -0.02125   1.08632
    D3       -1.10646   0.00363   0.02372   0.00000   0.02351  -1.08296
    D4        1.04701  -0.00010  -0.00038   0.00000  -0.00035   1.04666
    D5       -0.98554  -0.00301  -0.01895   0.00000  -0.01857  -1.00411
    D6        3.08362   0.00388   0.02630   0.00000   0.02619   3.10980
    D7       -1.05018  -0.00075  -0.00596   0.00000  -0.00614  -1.05632
    D8       -3.08273  -0.00367  -0.02453   0.00000  -0.02435  -3.10709
    D9        0.98643   0.00322   0.02071   0.00000   0.02040   1.00683
   D10       -1.37612   0.00028   0.00310   0.00000   0.00319  -1.37293
   D11        1.79371  -0.00113  -0.00595   0.00000  -0.00596   1.78775
   D12        0.65906   0.00424   0.02693   0.00000   0.02685   0.68592
   D13       -2.45429   0.00283   0.01788   0.00000   0.01770  -2.43659
   D14        2.87122  -0.00346  -0.02205   0.00000  -0.02170   2.84952
   D15       -0.24213  -0.00487  -0.03110   0.00000  -0.03085  -0.27299
   D16       -3.12929  -0.00299  -0.01950   0.00000  -0.01973   3.13416
   D17        0.01558  -0.00207  -0.01295   0.00000  -0.01282   0.00275
   D18       -0.01231  -0.00169  -0.01118   0.00000  -0.01150  -0.02381
   D19        3.13256  -0.00078  -0.00463   0.00000  -0.00459   3.12797
   D20        3.13300   0.00183   0.01134   0.00000   0.01123  -3.13896
   D21       -0.00865   0.00163   0.01122   0.00000   0.01118   0.00253
   D22        0.01334   0.00071   0.00404   0.00000   0.00397   0.01731
   D23       -3.12831   0.00050   0.00393   0.00000   0.00393  -3.12439
   D24        0.00705   0.00198   0.01425   0.00000   0.01435   0.02140
   D25       -2.89080   0.00056   0.00580   0.00000   0.00594  -2.88486
   D26       -3.13776   0.00111   0.00780   0.00000   0.00787  -3.12989
   D27        0.24757  -0.00031  -0.00064   0.00000  -0.00054   0.24703
   D28       -0.00934   0.00045   0.00445   0.00000   0.00451  -0.00483
   D29        3.13190   0.00033   0.00375   0.00000   0.00379   3.13569
   D30        3.13232   0.00065   0.00457   0.00000   0.00455   3.13687
   D31       -0.00963   0.00053   0.00386   0.00000   0.00383  -0.00580
   D32        0.00145  -0.00150  -0.01155   0.00000  -0.01137  -0.00992
   D33        2.89970  -0.00157  -0.00896   0.00000  -0.00916   2.89054
   D34       -3.13979  -0.00137  -0.01084   0.00000  -0.01065   3.13275
   D35       -0.24154  -0.00145  -0.00825   0.00000  -0.00843  -0.24998
   D36        1.09560  -0.00018  -0.00112   0.00000  -0.00138   1.09422
   D37        3.00249  -0.00314  -0.01594   0.00000  -0.01600   2.98649
   D38       -0.74137  -0.00120  -0.00750   0.00000  -0.00708  -0.74846
   D39       -1.76142   0.00012  -0.00120   0.00000  -0.00141  -1.76283
   D40        0.14548  -0.00284  -0.01603   0.00000  -0.01603   0.12944
   D41        2.68480  -0.00090  -0.00758   0.00000  -0.00711   2.67768
   D42        0.00414   0.00125   0.00828   0.00000   0.00842   0.01256
   D43        2.03012   0.00313   0.01855   0.00000   0.01867   2.04879
   D44       -2.03307  -0.00367  -0.02444   0.00000  -0.02458  -2.05765
   D45       -2.09254   0.00055   0.00371   0.00000   0.00375  -2.08879
   D46       -0.06656   0.00243   0.01398   0.00000   0.01400  -0.05256
   D47        2.15344  -0.00437  -0.02901   0.00000  -0.02925   2.12419
   D48        2.09692   0.00070   0.00506   0.00000   0.00518   2.10210
   D49       -2.16028   0.00258   0.01533   0.00000   0.01543  -2.14485
   D50        0.05971  -0.00422  -0.02767   0.00000  -0.02782   0.03189
   D51       -0.91971  -0.00419  -0.03213   0.00000  -0.03223  -0.95194
   D52        1.12319   0.00190   0.00758   0.00000   0.00760   1.13079
   D53       -2.94498  -0.00499  -0.03658   0.00000  -0.03665  -2.98164
   D54       -2.95139  -0.00777  -0.05380   0.00000  -0.05374  -3.00513
   D55       -0.90849  -0.00169  -0.01409   0.00000  -0.01391  -0.92240
   D56        1.30652  -0.00857  -0.05825   0.00000  -0.05816   1.24836
   D57        1.12278   0.00203   0.01115   0.00000   0.01104   1.13382
   D58       -3.11751   0.00811   0.05085   0.00000   0.05087  -3.06664
   D59       -0.90250   0.00123   0.00670   0.00000   0.00662  -0.89588
   D60       -0.44779   0.00077   0.00028   0.00000   0.00016  -0.44762
   D61        2.71463   0.00279   0.01438   0.00000   0.01400   2.72863
   D62       -2.49653  -0.00788  -0.05110   0.00000  -0.05098  -2.54751
   D63        0.66589  -0.00585  -0.03700   0.00000  -0.03715   0.62874
   D64        1.58590   0.00425   0.02155   0.00000   0.02143   1.60733
   D65       -1.53487   0.00627   0.03565   0.00000   0.03527  -1.49960
   D66        2.80206   0.00746   0.04242   0.00000   0.04196   2.84402
   D67       -0.36163   0.00544   0.02744   0.00000   0.02730  -0.33433
   D68       -2.80994  -0.00698  -0.04102   0.00000  -0.04080  -2.85074
   D69        0.35316  -0.00512  -0.02666   0.00000  -0.02710   0.32606
   D70        0.16346  -0.00290  -0.02618   0.00000  -0.02601   0.13745
   D71       -0.16319   0.00250   0.01852   0.00000   0.01827  -0.14492
   D72        0.00004   0.00009   0.00008   0.00000   0.00004   0.00008
   D73        2.03095   0.00247   0.01598   0.00000   0.01578   2.04673
   D74       -2.03754  -0.00455  -0.02915   0.00000  -0.02917  -2.06671
   D75       -2.09314   0.00053   0.00251   0.00000   0.00249  -2.09065
   D76       -0.06222   0.00290   0.01842   0.00000   0.01823  -0.04399
   D77        2.15247  -0.00412  -0.02671   0.00000  -0.02672   2.12575
   D78        2.09837   0.00129   0.00795   0.00000   0.00816   2.10653
   D79       -2.15390   0.00367   0.02385   0.00000   0.02389  -2.13001
   D80        0.06079  -0.00335  -0.02128   0.00000  -0.02106   0.03974
   D81        2.39064  -0.00122  -0.00707   0.00000  -0.00712   2.38352
   D82       -0.75613  -0.00117  -0.00789   0.00000  -0.00793  -0.76406
   D83        0.35118  -0.00630  -0.04006   0.00000  -0.04012   0.31106
   D84       -2.79559  -0.00624  -0.04088   0.00000  -0.04092  -2.83651
   D85       -1.85065   0.00463   0.03080   0.00000   0.03077  -1.81988
   D86        1.28577   0.00469   0.02998   0.00000   0.02997   1.31573
   D87        3.13483   0.00099   0.00389   0.00000   0.00404   3.13887
   D88       -0.01143  -0.00053  -0.00544   0.00000  -0.00547  -0.01690
   D89       -0.00227   0.00094   0.00455   0.00000   0.00467   0.00239
   D90        3.13465  -0.00058  -0.00478   0.00000  -0.00484   3.12981
   D91       -3.12913  -0.00101  -0.00577   0.00000  -0.00564  -3.13477
   D92        0.01435  -0.00045  -0.00198   0.00000  -0.00192   0.01244
   D93        0.00840  -0.00095  -0.00635   0.00000  -0.00619   0.00221
   D94       -3.13130  -0.00040  -0.00256   0.00000  -0.00247  -3.13376
   D95       -0.00465  -0.00065  -0.00139   0.00000  -0.00149  -0.00614
   D96        3.08747  -0.00160  -0.00712   0.00000  -0.00722   3.08025
   D97        3.14159   0.00085   0.00789   0.00000   0.00785  -3.13375
   D98       -0.04948  -0.00010   0.00217   0.00000   0.00212  -0.04736
   D99       -0.01162   0.00051   0.00522   0.00000   0.00531  -0.00631
   D100       3.12886   0.00051   0.00301   0.00000   0.00306   3.13193
   D101       3.12807  -0.00005   0.00141   0.00000   0.00152   3.12958
   D102      -0.01463  -0.00005  -0.00080   0.00000  -0.00074  -0.01537
   D103       0.01001   0.00004  -0.00256   0.00000  -0.00250   0.00751
   D104      -3.07717   0.00086   0.00307   0.00000   0.00300  -3.07416
   D105      -3.13048   0.00005  -0.00035   0.00000  -0.00023  -3.13071
   D106       0.06553   0.00086   0.00528   0.00000   0.00527   0.07080
   D107      -1.29049   0.00206   0.01776   0.00000   0.01802  -1.27247
   D108       3.02649   0.00499   0.02982   0.00000   0.02971   3.05620
   D109       0.71867  -0.00060   0.00185   0.00000   0.00192   0.72058
   D110       1.78977   0.00076   0.00955   0.00000   0.00964   1.79941
   D111      -0.17644   0.00369   0.02161   0.00000   0.02133  -0.15511
   D112      -2.48426  -0.00190  -0.00636   0.00000  -0.00647  -2.49073
   D113      -0.00138  -0.00032  -0.00276   0.00000  -0.00282  -0.00419
   D114      -2.03316  -0.00428  -0.02703   0.00000  -0.02710  -2.06026
   D115       2.03244   0.00403   0.02558   0.00000   0.02559   2.05803
   D116       2.09508   0.00027   0.00137   0.00000   0.00146   2.09654
   D117       0.06330  -0.00369  -0.02289   0.00000  -0.02282   0.04048
   D118      -2.15428   0.00462   0.02971   0.00000   0.02987  -2.12442
   D119      -2.09622  -0.00044  -0.00365   0.00000  -0.00373  -2.09995
   D120       2.15518  -0.00440  -0.02791   0.00000  -0.02801   2.12717
   D121      -0.06240   0.00391   0.02469   0.00000   0.02467  -0.03772
   D122      -0.54181   0.00022   0.00217   0.00000   0.00216  -0.53965
   D123       2.58374   0.00096   0.00771   0.00000   0.00776   2.59150
   D124       1.49291   0.00509   0.03230   0.00000   0.03230   1.52521
   D125      -1.66473   0.00582   0.03784   0.00000   0.03790  -1.62683
   D126      -2.57943  -0.00540  -0.03376   0.00000  -0.03382  -2.61325
   D127       0.54612  -0.00467  -0.02822   0.00000  -0.02822   0.51789
   D128       3.13308   0.00021   0.00153   0.00000   0.00152   3.13461
   D129      -0.00755   0.00048   0.00343   0.00000   0.00344  -0.00411
   D130       0.00538  -0.00046  -0.00356   0.00000  -0.00348   0.00190
   D131      -3.13526  -0.00019  -0.00165   0.00000  -0.00156  -3.13682
   D132      -3.13406  -0.00006   0.00018   0.00000   0.00006  -3.13400
   D133       0.00720  -0.00004  -0.00049   0.00000  -0.00054   0.00666
   D134      -0.00496   0.00056   0.00478   0.00000   0.00458  -0.00038
   D135       3.13630   0.00058   0.00412   0.00000   0.00398   3.14028
   D136      -0.00396   0.00025   0.00135   0.00000   0.00124  -0.00272
   D137      -2.83776  -0.00050  -0.00351   0.00000  -0.00344  -2.84120
   D138       3.13669  -0.00001  -0.00053   0.00000  -0.00056   3.13613
   D139       0.30289  -0.00076  -0.00538   0.00000  -0.00524   0.29765
   D140       0.00264  -0.00039  -0.00386   0.00000  -0.00396  -0.00132
   D141      -3.13781  -0.00005  -0.00157   0.00000  -0.00153  -3.13934
   D142      -3.13862  -0.00041  -0.00319   0.00000  -0.00335   3.14122
   D143       0.00412  -0.00007  -0.00091   0.00000  -0.00093   0.00319
   D144       0.00080   0.00008   0.00153   0.00000   0.00162   0.00242
   D145       2.79538   0.00161   0.00831   0.00000   0.00850   2.80387
   D146       3.14125  -0.00026  -0.00076   0.00000  -0.00080   3.14044
   D147      -0.34736   0.00127   0.00602   0.00000   0.00608  -0.34128
   D148      -0.94919  -0.00226  -0.01208   0.00000  -0.01198  -0.96117
   D149       0.98141  -0.00002  -0.00350   0.00000  -0.00336   0.97806
   D150       2.92490   0.00085   0.00474   0.00000   0.00496   2.92986
   D151       2.57526  -0.00203  -0.00929   0.00000  -0.00945   2.56581
   D152      -1.77732   0.00020  -0.00072   0.00000  -0.00083  -1.77815
   D153       0.16617   0.00107   0.00753   0.00000   0.00749   0.17366
   D154      -0.00687  -0.00246  -0.01374   0.00000  -0.01377  -0.02064
   D155       1.83658   0.00284   0.00829   0.00000   0.00831   1.84489
   D156       0.00862   0.00264   0.01722   0.00000   0.01825   0.02687
   D157      -1.86168  -0.00348  -0.01135   0.00000  -0.01111  -1.87280
   D158      -0.13875  -0.00634  -0.01944   0.00000  -0.02055  -0.15930
   D159      -2.05361  -0.01012  -0.03546   0.00000  -0.03578  -2.08939
   D160       2.24751  -0.00908  -0.03248   0.00000  -0.03354   2.21397
   D161       1.35429   0.01509   0.06393   0.00000   0.06408   1.41837
   D162      -0.56057   0.01131   0.04791   0.00000   0.04884  -0.51172
   D163      -2.54263   0.01235   0.05089   0.00000   0.05108  -2.49155
         Item               Value     Threshold  Converged?
 Maximum Force            0.085301     0.000450     NO 
 RMS     Force            0.009387     0.000300     NO 
 Maximum Displacement     0.432191     0.001800     NO 
 RMS     Displacement     0.091009     0.001200     NO 
 Predicted change in Energy=-7.113350D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.041881   -1.787782    3.361710
      2          6           0       -2.601471   -3.011664    2.485711
      3          6           0       -1.365432   -2.657869    1.690489
      4          6           0       -1.191111   -1.915212    0.515774
      5          7           0       -0.070167   -3.080103    2.032389
      6          6           0        0.822580   -2.579068    1.100398
      7          7           0        0.165134   -1.857558    0.168174
      8          6           0       -4.436391    0.787397    0.927229
      9          6           0       -5.534442    0.558453   -0.190273
     10          6           0       -5.216076   -0.615024   -1.185893
     11          6           0       -3.833012   -0.510493   -1.889380
     12          8           0       -3.252541    0.643791   -2.060295
     13          8           0       -3.316697   -1.625613   -2.326997
     14          6           0       -1.428754    4.882491    2.001488
     15          6           0       -1.543409    4.299911    0.527710
     16          6           0       -0.505266    3.234669    0.240743
     17          6           0       -0.596068    1.993308   -0.404096
     18          7           0        0.846326    3.336957    0.606727
     19          6           0        1.510722    2.197132    0.185366
     20          7           0        0.661327    1.351942   -0.430062
     21          6           0        5.673330    0.652571    2.258346
     22          6           0        6.155595   -0.108187    0.949922
     23          6           0        5.011510   -0.352989   -0.025349
     24          6           0        3.640869   -0.569997    0.169809
     25          7           0        5.158663   -0.394327   -1.422104
     26          6           0        3.923036   -0.626261   -2.008014
     27          7           0        2.973423   -0.740372   -1.058371
     28          1           0       -3.942933   -2.052128    3.932352
     29          1           0       -3.269195   -0.917334    2.736355
     30          1           0       -2.251964   -1.501286    4.073188
     31          1           0       -3.404040   -3.234584    1.772705
     32          1           0       -2.354277   -3.844663    3.159446
     33          1           0       -1.961863   -1.433066   -0.061871
     34          1           0        0.162059   -3.658333    2.834664
     35          1           0        1.887012   -2.744180    1.122640
     36          1           0       -3.598512    0.084026    0.824067
     37          1           0       -4.862710    0.657401    1.933205
     38          1           0       -4.021346    1.802212    0.866831
     39          1           0       -6.460937    0.267189    0.319877
     40          1           0       -5.602283    1.470213   -0.793771
     41          1           0       -5.216970   -1.559709   -0.625339
     42          1           0       -5.953057   -0.567636   -1.999516
     43          1           0       -0.613887    4.419402    2.578054
     44          1           0       -2.355049    4.709713    2.561140
     45          1           0       -1.248080    5.965148    1.986340
     46          1           0       -2.516275    3.813224    0.418926
     47          1           0       -1.372960    5.119124   -0.184196
     48          1           0       -1.504041    1.568054   -0.817167
     49          1           0        1.257807    4.121114    1.103934
     50          1           0        2.563758    2.016137    0.328972
     51          1           0        4.599029    0.876457    2.236013
     52          1           0        5.866296    0.054706    3.157660
     53          1           0        6.205009    1.605017    2.373468
     54          1           0        6.539639   -1.091136    1.251418
     55          1           0        6.892272    0.521915    0.435701
     56          1           0        3.127535   -0.606069    1.115664
     57          1           0        6.037408   -0.271538   -1.918723
     58          1           0        3.747917   -0.707179   -3.069921
     59          8           0       -0.151746   -0.430407   -2.773910
     60          1           0       -0.883297   -1.137800   -2.729318
     61          1           0       -1.006432    0.308915   -2.532983
     62         29           0        0.981838   -0.562054   -1.194745
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1734936      0.0921361      0.0822175
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3205.9562314958 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20413 LenP2D=   76985.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.51D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999931    0.011764    0.000492   -0.000204 Ang=   1.35 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5035
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did    12 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1493.86297552     A.U. after   31 cycles
            NFock= 31  Conv=0.51D-08     -V/T= 2.0545
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7560 S= 0.5030
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7560,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20413 LenP2D=   76985.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.011155959    0.020803789    0.002506560
      3        6           0.005779807   -0.000509879   -0.014349950
      4        6          -0.005762475   -0.002304662    0.010103829
      5        7           0.003219887    0.006364040   -0.006458328
      6        6          -0.004051504   -0.000501967    0.002046681
      7        7          -0.000955902   -0.009465403    0.009105331
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.023048862   -0.009324249    0.000326912
     10        6           0.015965443    0.015356509    0.006526272
     11        6          -0.011167039    0.006326251    0.002009185
     12        8           0.011834540   -0.012195645    0.002890114
     13        8           0.011029169    0.006877345    0.003439311
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.017151357   -0.004944255    0.017905089
     16        6           0.002811852   -0.014436461   -0.005371545
     17        6          -0.005589166    0.008957602    0.005051253
     18        7           0.003125468   -0.007223927   -0.004190692
     19        6          -0.001480406    0.002761753    0.000922003
     20        7          -0.005357255    0.016840214    0.003649939
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.023750272    0.007462960    0.005093583
     23        6          -0.015235207   -0.000457249   -0.002007288
     24        6           0.011609113    0.000699763    0.003947684
     25        7          -0.006752951   -0.002314579   -0.003117874
     26        6           0.003194161   -0.000630073    0.002998206
     27        7           0.018209204    0.005553911    0.007340518
     28        1           0.001124510    0.001462038    0.000017322
     29        1           0.000346284   -0.002345020    0.001232942
     30        1          -0.001844608   -0.001340722   -0.001413734
     31        1           0.000207883   -0.008303439    0.005510887
     32        1          -0.008230701   -0.003542284   -0.005715460
     33        1           0.001180304   -0.000978048   -0.002237068
     34        1           0.000638259    0.001170771   -0.002838470
     35        1          -0.000315381   -0.002152870    0.000422685
     36        1          -0.001058372    0.001253331   -0.000526344
     37        1           0.000514995    0.000676850   -0.001952633
     38        1          -0.000244662   -0.001260661   -0.000285746
     39        1          -0.004669404    0.009449731   -0.005925259
     40        1          -0.009651234    0.000202808    0.004763839
     41        1          -0.006709538   -0.002382679   -0.008527192
     42        1          -0.003045338   -0.009990949    0.003368058
     43        1          -0.001952425   -0.000227174   -0.001376717
     44        1           0.000517744    0.000108657   -0.000827906
     45        1          -0.000853302   -0.001167740   -0.000465692
     46        1          -0.001530176    0.007616763   -0.007686646
     47        1          -0.010619554   -0.001691284   -0.001669223
     48        1           0.001983807   -0.001200088   -0.000642215
     49        1           0.000356047   -0.002712756   -0.001829295
     50        1           0.000057153    0.001818762    0.000607368
     51        1           0.001640187   -0.000514082   -0.000859724
     52        1           0.000454165    0.000378495   -0.001508780
     53        1          -0.000062629   -0.001322071   -0.000585438
     54        1           0.009478546    0.004343921   -0.003650498
     55        1           0.006331912   -0.008220965    0.002571794
     56        1          -0.002624334    0.000102601   -0.000552723
     57        1          -0.003258313   -0.000971358   -0.000243402
     58        1           0.002055321    0.000924938    0.000104250
     59        8          -0.113287184    0.033191806    0.025481144
     60        1           0.021577477   -0.011812401   -0.016257114
     61        1           0.056160764   -0.023296372   -0.024066994
     62       29           0.012492349    0.001138071    0.013808265
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.113287184 RMS     0.012132131

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.068746521 RMS     0.005484472
 Search for a local minimum.
 Step number   3 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00305   0.00316   0.00322   0.00333   0.00350
     Eigenvalues ---    0.00398   0.00509   0.00767   0.00875   0.00942
     Eigenvalues ---    0.01062   0.01284   0.01616   0.01637   0.01660
     Eigenvalues ---    0.01818   0.01924   0.01972   0.02123   0.02249
     Eigenvalues ---    0.02285   0.02316   0.02326   0.02330   0.02355
     Eigenvalues ---    0.02360   0.02420   0.02498   0.02539   0.02586
     Eigenvalues ---    0.02604   0.02726   0.02728   0.02736   0.02928
     Eigenvalues ---    0.03682   0.03925   0.04046   0.04345   0.04362
     Eigenvalues ---    0.04691   0.04936   0.05094   0.05241   0.05303
     Eigenvalues ---    0.05359   0.05372   0.05430   0.05467   0.05490
     Eigenvalues ---    0.05499   0.05509   0.05527   0.05604   0.05648
     Eigenvalues ---    0.05903   0.06339   0.06759   0.07714   0.08293
     Eigenvalues ---    0.08788   0.09126   0.09205   0.09337   0.09476
     Eigenvalues ---    0.11600   0.11952   0.12203   0.12380   0.12508
     Eigenvalues ---    0.12641   0.12685   0.12753   0.14236   0.14666
     Eigenvalues ---    0.15386   0.15893   0.15979   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16199   0.18935   0.20559
     Eigenvalues ---    0.20727   0.21793   0.22184   0.22282   0.22428
     Eigenvalues ---    0.22637   0.22693   0.22812   0.22844   0.23368
     Eigenvalues ---    0.23434   0.23917   0.24383   0.24469   0.24804
     Eigenvalues ---    0.24963   0.25563   0.28135   0.28878   0.29002
     Eigenvalues ---    0.29155   0.29554   0.30583   0.32240   0.32532
     Eigenvalues ---    0.32927   0.37203   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37818   0.43317
     Eigenvalues ---    0.43543   0.43876   0.46949   0.47128   0.47346
     Eigenvalues ---    0.47688   0.47688   0.47789   0.50499   0.50584
     Eigenvalues ---    0.51001   0.58240   0.58486   0.59262   0.59868
     Eigenvalues ---    0.59915   0.60098   0.75800   0.780421000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.34339214D-02 EMin= 3.05126913D-03
 Quartic linear search produced a step of  0.31053.
 Iteration  1 RMS(Cart)=  0.06355554 RMS(Int)=  0.01289326
 Iteration  2 RMS(Cart)=  0.01834030 RMS(Int)=  0.00171172
 Iteration  3 RMS(Cart)=  0.00289125 RMS(Int)=  0.00049795
 Iteration  4 RMS(Cart)=  0.00000593 RMS(Int)=  0.00049794
 Iteration  5 RMS(Cart)=  0.00000002 RMS(Int)=  0.00049794
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042   0.00031   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066   0.00187   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21174   0.00155   0.00000   0.00000   0.00000   6.21174
    X8       -8.44797   0.00792   0.00000   0.00000   0.00000  -8.44797
    Y8        1.27809   0.00459   0.00000   0.00000   0.00000   1.27809
    Z8        1.69548   0.00337   0.00000   0.00000   0.00000   1.69548
   X14       -2.73341  -0.00036   0.00000   0.00000   0.00000  -2.73341
   Y14        8.96344   0.00154   0.00000   0.00000   0.00000   8.96344
   Z14        3.83787   0.00676   0.00000   0.00000   0.00000   3.83787
   X21       10.66065  -0.00268   0.00000   0.00000   0.00000  10.66065
   Y21        0.91711   0.00410   0.00000   0.00000   0.00000   0.91711
   Z21        4.16703   0.00493   0.00000   0.00000   0.00000   4.16703
    R1        2.96345  -0.00395   0.01307  -0.01754  -0.00433   2.95912
    R2        2.07647  -0.00127   0.01128  -0.00691   0.00428   2.08075
    R3        2.07045  -0.00264   0.01003  -0.01016  -0.00024   2.07022
    R4        2.08063  -0.00258   0.01214  -0.01060   0.00165   2.08228
    R5        2.85676  -0.00286   0.00514  -0.00993  -0.00470   2.85206
    R6        2.07198  -0.00217   0.01034  -0.00897   0.00138   2.07336
    R7        2.07776  -0.00255   0.01154  -0.01035   0.00120   2.07896
    R8        2.64689  -0.01493   0.01795  -0.03344  -0.01563   2.63125
    R9        2.65430  -0.00191   0.00928  -0.00656   0.00285   2.65715
   R10        2.64801  -0.00330   0.01041  -0.00938   0.00097   2.64899
   R11        2.03547  -0.00011   0.00279  -0.00120   0.00159   2.03706
   R12        2.61619  -0.01244   0.02393  -0.02658  -0.00248   2.61371
   R13        1.91965  -0.00275   0.00620  -0.00761  -0.00141   1.91824
   R14        2.55068  -0.00631   0.01158  -0.01332  -0.00176   2.54892
   R15        2.03597   0.00003   0.00289  -0.00085   0.00204   2.03801
   R16        3.87412  -0.00098  -0.00032  -0.00629  -0.00663   3.86749
   R17        2.99207  -0.01091   0.02032  -0.04001  -0.01943   2.97264
   R18        2.07648  -0.00155   0.01128  -0.00771   0.00329   2.07977
   R19        2.07924  -0.00207   0.01185  -0.00918   0.00271   2.08195
   R20        2.07505  -0.00125   0.01098  -0.00676   0.00432   2.07938
   R21        2.96974  -0.00716   0.01152  -0.02649  -0.01513   2.95460
   R22        2.07309  -0.00135   0.01058  -0.00689   0.00369   2.07678
   R23        2.07019  -0.00181   0.00998  -0.00792   0.00206   2.07225
   R24        2.93892  -0.00803   0.01172  -0.03030  -0.01873   2.92019
   R25        2.07582  -0.00215   0.01114  -0.00918   0.00196   2.07778
   R26        2.07644  -0.00101   0.01127  -0.00622   0.00505   2.08149
   R27        2.46284  -0.00660   0.01930  -0.01210   0.00617   2.46900
   R28        2.46505  -0.00365   0.01678  -0.00715   0.00859   2.47364
   R29        4.38342  -0.00759  -0.03058  -0.08979  -0.12061   4.26282
   R30        4.75117  -0.01027  -0.02157  -0.13686  -0.15791   4.59326
   R31        3.00256  -0.00994   0.02167  -0.04104  -0.01915   2.98341
   R32        2.07946  -0.00206   0.01189  -0.00915   0.00285   2.08231
   R33        2.07103  -0.00088   0.01015  -0.00554   0.00457   2.07559
   R34        2.07442  -0.00130   0.01085  -0.00684   0.00382   2.07824
   R35        2.86269  -0.00357   0.00782  -0.01539  -0.00739   2.85530
   R36        2.06592  -0.00118   0.00909  -0.00601   0.00308   2.06900
   R37        2.07610  -0.00188   0.01120  -0.00847   0.00273   2.07882
   R38        2.64902  -0.01491   0.01920  -0.03376  -0.01442   2.63460
   R39        2.65317  -0.00065   0.00867  -0.00430   0.00437   2.65754
   R40        2.66784  -0.00420   0.01437  -0.01286   0.00162   2.66946
   R41        2.04919  -0.00096   0.00563  -0.00434   0.00129   2.05047
   R42        2.61723  -0.01398   0.02492  -0.03022  -0.00526   2.61198
   R43        1.91920  -0.00284   0.00610  -0.00777  -0.00167   1.91753
   R44        2.54557  -0.00498   0.01026  -0.01108  -0.00080   2.54478
   R45        2.03728  -0.00018   0.00316  -0.00150   0.00166   2.03895
   R46        3.94172   0.00183   0.00719   0.00263   0.01003   3.95175
   R47        3.00181  -0.01056   0.02179  -0.04052  -0.01887   2.98295
   R48        2.07418  -0.00170   0.01080  -0.00788   0.00296   2.07714
   R49        2.07306  -0.00135   0.01057  -0.00691   0.00367   2.07672
   R50        2.07275  -0.00124   0.01051  -0.00660   0.00395   2.07670
   R51        2.87835  -0.00520   0.01085  -0.01984  -0.00901   2.86934
   R52        2.07404  -0.00157   0.01077  -0.00753   0.00324   2.07728
   R53        2.07366  -0.00169   0.01069  -0.00783   0.00287   2.07653
   R54        2.64820  -0.01404   0.01829  -0.03213  -0.01376   2.63444
   R55        2.65524  -0.00129   0.01189  -0.00565   0.00622   2.66146
   R56        2.66105  -0.00351   0.01406  -0.01146   0.00262   2.66367
   R57        2.03482   0.00076   0.00265   0.00113   0.00379   2.03861
   R58        2.62111  -0.01507   0.02593  -0.03132  -0.00545   2.61566
   R59        1.92149  -0.00282   0.00658  -0.00786  -0.00128   1.92021
   R60        2.54700  -0.00500   0.00975  -0.01107  -0.00133   2.54567
   R61        2.03956  -0.00049   0.00363  -0.00248   0.00116   2.04072
   R62        3.78738   0.00415   0.01004   0.01519   0.02526   3.81264
   R63        1.92489  -0.01741  -0.07093  -0.03357  -0.10339   1.82150
   R64        2.18354  -0.06875  -0.09560  -0.34247  -0.43770   1.74584
   R65        3.68187   0.01994   0.04119   0.06492   0.10596   3.78782
    A1        1.90989   0.00206  -0.00015   0.01130   0.01114   1.92103
    A2        1.93849  -0.00052   0.00575  -0.00532   0.00038   1.93888
    A3        1.94181  -0.00090   0.00643  -0.00820  -0.00191   1.93990
    A4        1.89379  -0.00062  -0.00349  -0.00069  -0.00406   1.88973
    A5        1.89160  -0.00071  -0.00394  -0.00207  -0.00602   1.88557
    A6        1.88699   0.00066  -0.00494   0.00508   0.00006   1.88705
    A7        1.91858  -0.00004  -0.01713   0.01612  -0.00085   1.91773
    A8        1.89269   0.00152   0.01014   0.00358   0.01358   1.90627
    A9        1.88822   0.00174   0.00924   0.00842   0.01769   1.90591
   A10        1.87968   0.00147   0.00748   0.00910   0.01662   1.89630
   A11        1.89211   0.00167   0.01005   0.01050   0.02049   1.91261
   A12        1.99216  -0.00627  -0.02121  -0.04605  -0.06715   1.92501
   A13        2.30100  -0.00244   0.00155  -0.01118  -0.00990   2.29110
   A14        2.15987   0.00027   0.00466   0.00124   0.00613   2.16600
   A15        1.82220   0.00219  -0.00617   0.01015   0.00389   1.82609
   A16        1.92870  -0.00431   0.01169  -0.02007  -0.00828   1.92043
   A17        2.21186   0.00410   0.00132   0.01688   0.01814   2.23001
   A18        2.14257   0.00020  -0.01302   0.00320  -0.00988   2.13269
   A19        1.89863   0.00157  -0.00142   0.00642   0.00503   1.90366
   A20        2.18238   0.00055  -0.00134   0.00475   0.00339   2.18577
   A21        2.20217  -0.00211   0.00276  -0.01116  -0.00842   2.19375
   A22        1.92230  -0.00425   0.00566  -0.01999  -0.01445   1.90785
   A23        2.17454   0.00051  -0.00405   0.00205  -0.00194   2.17260
   A24        2.18634   0.00374  -0.00161   0.01794   0.01639   2.20273
   A25        1.85263   0.00478  -0.00982   0.02335   0.01350   1.86612
   A26        2.18522  -0.00521  -0.00037  -0.02320  -0.02407   2.16115
   A27        2.21794   0.00045   0.01049   0.00069   0.01172   2.22966
   A28        1.94980  -0.00051   0.00807  -0.00657   0.00149   1.95128
   A29        1.93853  -0.00002   0.00574  -0.00206   0.00350   1.94204
   A30        1.93579  -0.00015   0.00518  -0.00370   0.00129   1.93708
   A31        1.88143   0.00061  -0.00609   0.00713   0.00110   1.88253
   A32        1.87360  -0.00002  -0.00770   0.00221  -0.00542   1.86818
   A33        1.88171   0.00013  -0.00601   0.00373  -0.00240   1.87931
   A34        1.99833  -0.00427   0.00312  -0.00854  -0.00627   1.99206
   A35        1.87117   0.00223   0.00480   0.00909   0.01407   1.88524
   A36        1.88748   0.00303   0.00813   0.01565   0.02373   1.91121
   A37        1.84154   0.00199  -0.00137   0.01085   0.00959   1.85113
   A38        1.85981   0.00322   0.00236   0.02097   0.02314   1.88295
   A39        2.00959  -0.00678  -0.01757  -0.05085  -0.06832   1.94128
   A40        2.00044   0.00064  -0.00003   0.00722   0.00627   2.00672
   A41        1.89516   0.00325   0.01049   0.02031   0.03032   1.92548
   A42        1.87657   0.00195   0.00672   0.00959   0.01667   1.89324
   A43        1.86435   0.00090   0.00410   0.01071   0.01423   1.87858
   A44        1.83240  -0.00031  -0.00246   0.00179  -0.00070   1.83170
   A45        1.99808  -0.00686  -0.01996  -0.05248  -0.07235   1.92574
   A46        2.11174   0.00541   0.00582   0.01277   0.01982   2.13156
   A47        2.03341   0.00133  -0.00311   0.00929   0.00726   2.04067
   A48        2.13749  -0.00679  -0.00282  -0.02252  -0.02781   2.10968
   A49        1.90725   0.00702  -0.00788   0.03609   0.02502   1.93227
   A50        1.84514  -0.00326  -0.01095  -0.02179  -0.03451   1.81063
   A51        1.96615  -0.00082   0.01143  -0.00933   0.00185   1.96799
   A52        1.93357  -0.00051   0.00472  -0.00567  -0.00105   1.93252
   A53        1.93981  -0.00027   0.00599  -0.00353   0.00239   1.94221
   A54        1.86709   0.00041  -0.00906   0.00533  -0.00385   1.86325
   A55        1.87591   0.00108  -0.00726   0.01064   0.00327   1.87919
   A56        1.87721   0.00022  -0.00693   0.00385  -0.00296   1.87425
   A57        1.96502  -0.00020  -0.00706   0.00469  -0.00215   1.96287
   A58        1.89625   0.00181   0.01071   0.00523   0.01585   1.91210
   A59        1.89278   0.00133   0.01000   0.00637   0.01603   1.90882
   A60        1.85246   0.00128   0.00167   0.01286   0.01442   1.86688
   A61        1.87054   0.00228   0.00541   0.01922   0.02440   1.89494
   A62        1.98837  -0.00665  -0.02197  -0.04892  -0.07072   1.91765
   A63        2.29891  -0.00176   0.00390  -0.00825  -0.00433   2.29457
   A64        2.16411  -0.00181   0.00302  -0.00902  -0.00597   2.15814
   A65        1.82016   0.00358  -0.00691   0.01726   0.01029   1.83045
   A66        1.93165  -0.00592   0.01260  -0.02825  -0.01560   1.91605
   A67        2.18554   0.00518  -0.00428   0.02488   0.02057   2.20610
   A68        2.16590   0.00074  -0.00835   0.00337  -0.00500   2.16090
   A69        1.89921   0.00078  -0.00126   0.00267   0.00144   1.90065
   A70        2.18207   0.00116  -0.00142   0.00775   0.00632   2.18838
   A71        2.20189  -0.00194   0.00268  -0.01042  -0.00775   2.19413
   A72        1.93144  -0.00447   0.00771  -0.02175  -0.01399   1.91745
   A73        2.17270   0.00032  -0.00451   0.00107  -0.00347   2.16923
   A74        2.17904   0.00416  -0.00320   0.02068   0.01746   2.19649
   A75        1.84228   0.00603  -0.01212   0.03005   0.01783   1.86011
   A76        2.16575  -0.00101   0.00952  -0.00952   0.00015   2.16590
   A77        2.27356  -0.00502   0.00250  -0.02049  -0.01804   2.25553
   A78        1.95852  -0.00081   0.00986  -0.00851   0.00128   1.95980
   A79        1.93996  -0.00076   0.00603  -0.00671  -0.00071   1.93925
   A80        1.93387  -0.00069   0.00478  -0.00609  -0.00134   1.93253
   A81        1.87550   0.00104  -0.00733   0.00944   0.00197   1.87747
   A82        1.87491   0.00082  -0.00744   0.00778   0.00022   1.87514
   A83        1.87752   0.00055  -0.00687   0.00551  -0.00142   1.87610
   A84        1.95663   0.00109  -0.00348   0.01016   0.00636   1.96299
   A85        1.88481   0.00096   0.00718   0.00502   0.01197   1.89679
   A86        1.89105   0.00150   0.00847   0.00625   0.01449   1.90554
   A87        1.87002   0.00154   0.00412   0.01443   0.01835   1.88838
   A88        1.87182   0.00136   0.00448   0.01323   0.01747   1.88929
   A89        1.99115  -0.00650  -0.02136  -0.04920  -0.07037   1.92078
   A90        2.30551   0.00014   0.00417  -0.00525  -0.00105   2.30447
   A91        2.16828  -0.00441   0.00460  -0.01494  -0.01045   2.15782
   A92        1.80936   0.00428  -0.00876   0.02024   0.01153   1.82089
   A93        1.93999  -0.00644   0.01395  -0.02930  -0.01537   1.92462
   A94        2.20656   0.00578   0.00026   0.02467   0.02494   2.23150
   A95        2.13663   0.00066  -0.01421   0.00464  -0.00956   2.12706
   A96        1.90873  -0.00007  -0.00038  -0.00155  -0.00192   1.90681
   A97        2.18031   0.00183  -0.00124   0.01089   0.00964   2.18995
   A98        2.19415  -0.00176   0.00162  -0.00934  -0.00772   2.18643
   A99        1.92216  -0.00283   0.00636  -0.01625  -0.00989   1.91227
   A100       2.18059  -0.00076  -0.00316  -0.00330  -0.00647   2.17411
   A101       2.18043   0.00358  -0.00320   0.01954   0.01634   2.19677
   A102       1.84453   0.00506  -0.01117   0.02685   0.01563   1.86016
   A103       2.11716   0.00133   0.00771  -0.00419   0.00377   2.12093
   A104       2.27136  -0.00605   0.00383  -0.01883  -0.01525   2.25611
   A105       1.47464   0.01717   0.02343   0.10657   0.13103   1.60567
   A106       1.91287   0.00353   0.00210   0.03398   0.03515   1.94802
   A107       1.88031  -0.00242  -0.00070  -0.00976  -0.01558   1.86473
   A108       2.56230  -0.01268  -0.00706  -0.07022  -0.07370   2.48860
   A109       2.58888  -0.00053   0.00743  -0.01807  -0.00928   2.57960
   A110       1.84930   0.00545   0.00535   0.02764   0.03297   1.88227
   A111       1.86963  -0.00241  -0.00329  -0.00701  -0.00979   1.85984
   A112       1.92810  -0.00246  -0.00662  -0.02030  -0.02707   1.90103
   A113       1.78174  -0.00050  -0.00491  -0.00280  -0.00765   1.77409
   A114       1.71705  -0.00244   0.00160  -0.01336  -0.01153   1.70552
   A115       2.26440   0.00384   0.00900   0.02287   0.03183   2.29623
    D1        3.13709  -0.00005  -0.00094  -0.00105  -0.00196   3.13512
    D2        1.08632  -0.00269  -0.00660  -0.02320  -0.02970   1.05662
    D3       -1.08296   0.00296   0.00730   0.02570   0.03315  -1.04981
    D4        1.04666  -0.00029  -0.00011  -0.00415  -0.00439   1.04227
    D5       -1.00411  -0.00292  -0.00577  -0.02630  -0.03212  -1.03623
    D6        3.10980   0.00272   0.00813   0.02261   0.03072   3.14053
    D7       -1.05632  -0.00016  -0.00191  -0.00144  -0.00343  -1.05975
    D8       -3.10709  -0.00279  -0.00756  -0.02359  -0.03117  -3.13825
    D9        1.00683   0.00285   0.00633   0.02532   0.03168   1.03851
   D10       -1.37293   0.00063   0.00099   0.01061   0.01176  -1.36116
   D11        1.78775  -0.00077  -0.00185  -0.00709  -0.00877   1.77898
   D12        0.68592   0.00328   0.00834   0.02911   0.03753   0.72345
   D13       -2.43659   0.00188   0.00550   0.01141   0.01700  -2.41960
   D14        2.84952  -0.00243  -0.00674  -0.01493  -0.02169   2.82783
   D15       -0.27299  -0.00382  -0.00958  -0.03263  -0.04222  -0.31521
   D16        3.13416  -0.00184  -0.00613  -0.02018  -0.02618   3.10798
   D17        0.00275  -0.00171  -0.00398  -0.02093  -0.02477  -0.02201
   D18       -0.02381  -0.00065  -0.00357  -0.00501  -0.00856  -0.03237
   D19        3.12797  -0.00052  -0.00143  -0.00577  -0.00715   3.12082
   D20       -3.13896   0.00148   0.00349   0.01510   0.01865  -3.12032
   D21        0.00253   0.00132   0.00347   0.01633   0.01988   0.02241
   D22        0.01731   0.00045   0.00123   0.00167   0.00284   0.02015
   D23       -3.12439   0.00028   0.00122   0.00290   0.00408  -3.12031
   D24        0.02140   0.00077   0.00446   0.00706   0.01157   0.03298
   D25       -2.88486   0.00037   0.00184   0.00226   0.00413  -2.88073
   D26       -3.12989   0.00067   0.00244   0.00788   0.01044  -3.11945
   D27        0.24703   0.00027  -0.00017   0.00308   0.00300   0.25003
   D28       -0.00483   0.00008   0.00140   0.00292   0.00437  -0.00046
   D29        3.13569   0.00025   0.00118   0.00591   0.00710  -3.14039
   D30        3.13687   0.00025   0.00141   0.00168   0.00312   3.13999
   D31       -0.00580   0.00042   0.00119   0.00467   0.00586   0.00006
   D32       -0.00992  -0.00050  -0.00353  -0.00607  -0.00959  -0.01952
   D33        2.89054  -0.00107  -0.00284  -0.00530  -0.00812   2.88242
   D34        3.13275  -0.00067  -0.00331  -0.00906  -0.01237   3.12037
   D35       -0.24998  -0.00124  -0.00262  -0.00830  -0.01090  -0.26087
   D36        1.09422  -0.00111  -0.00043  -0.00835  -0.00892   1.08530
   D37        2.98649  -0.00036  -0.00497  -0.00272  -0.00780   2.97869
   D38       -0.74846   0.00011  -0.00220   0.00210   0.00043  -0.74802
   D39       -1.76283  -0.00191  -0.00044  -0.01603  -0.01658  -1.77941
   D40        0.12944  -0.00116  -0.00498  -0.01040  -0.01547   0.11398
   D41        2.67768  -0.00069  -0.00221  -0.00557  -0.00723   2.67045
   D42        0.01256   0.00092   0.00261   0.00798   0.01070   0.02326
   D43        2.04879   0.00242   0.00580   0.02257   0.02839   2.07718
   D44       -2.05765  -0.00261  -0.00763  -0.02411  -0.03175  -2.08940
   D45       -2.08879   0.00051   0.00116   0.00478   0.00585  -2.08294
   D46       -0.05256   0.00201   0.00435   0.01937   0.02354  -0.02902
   D47        2.12419  -0.00302  -0.00908  -0.02731  -0.03661   2.08758
   D48        2.10210   0.00045   0.00161   0.00389   0.00570   2.10780
   D49       -2.14485   0.00195   0.00479   0.01848   0.02339  -2.12147
   D50        0.03189  -0.00308  -0.00864  -0.02820  -0.03676  -0.00486
   D51       -0.95194  -0.00286  -0.01001  -0.03349  -0.04363  -0.99557
   D52        1.13079   0.00102   0.00236  -0.00069   0.00173   1.13252
   D53       -2.98164  -0.00415  -0.01138  -0.04629  -0.05784  -3.03947
   D54       -3.00513  -0.00456  -0.01669  -0.04711  -0.06383  -3.06896
   D55       -0.92240  -0.00068  -0.00432  -0.01430  -0.01847  -0.94087
   D56        1.24836  -0.00585  -0.01806  -0.05991  -0.07804   1.17032
   D57        1.13382   0.00060   0.00343  -0.00452  -0.00113   1.13270
   D58       -3.06664   0.00448   0.01580   0.02829   0.04424  -3.02240
   D59       -0.89588  -0.00068   0.00206  -0.01731  -0.01533  -0.91121
   D60       -0.44762  -0.00056   0.00005  -0.01019  -0.01043  -0.45805
   D61        2.72863   0.00123   0.00435   0.00473   0.00879   2.73742
   D62       -2.54751  -0.00569  -0.01583  -0.04787  -0.06381  -2.61132
   D63        0.62874  -0.00390  -0.01153  -0.03295  -0.04459   0.58415
   D64        1.60733   0.00198   0.00666   0.00667   0.01313   1.62047
   D65       -1.49960   0.00377   0.01095   0.02159   0.03235  -1.46725
   D66        2.84402   0.00546   0.01303   0.05357   0.06621   2.91024
   D67       -0.33433   0.00374   0.00848   0.03844   0.04701  -0.28733
   D68       -2.85074  -0.00623  -0.01267  -0.05293  -0.06505  -2.91580
   D69        0.32606  -0.00468  -0.00842  -0.03855  -0.04711   0.27895
   D70        0.13745  -0.00456  -0.00808  -0.05827  -0.06608   0.07137
   D71       -0.14492   0.00068   0.00567   0.01024   0.01640  -0.12852
   D72        0.00008  -0.00013   0.00001  -0.00144  -0.00151  -0.00144
   D73        2.04673   0.00250   0.00490   0.02059   0.02549   2.07222
   D74       -2.06671  -0.00370  -0.00906  -0.03228  -0.04147  -2.10819
   D75       -2.09065   0.00026   0.00077   0.00202   0.00288  -2.08776
   D76       -0.04399   0.00289   0.00566   0.02405   0.02988  -0.01411
   D77        2.12575  -0.00331  -0.00830  -0.02881  -0.03708   2.08868
   D78        2.10653   0.00050   0.00253   0.00324   0.00573   2.11226
   D79       -2.13001   0.00313   0.00742   0.02527   0.03273  -2.09727
   D80        0.03974  -0.00307  -0.00654  -0.02760  -0.03423   0.00551
   D81        2.38352  -0.00047  -0.00221  -0.01230  -0.01443   2.36908
   D82       -0.76406  -0.00083  -0.00246  -0.01500  -0.01741  -0.78147
   D83        0.31106  -0.00337  -0.01246  -0.02943  -0.04194   0.26913
   D84       -2.83651  -0.00373  -0.01271  -0.03213  -0.04492  -2.88143
   D85       -1.81988   0.00254   0.00956   0.01077   0.02048  -1.79939
   D86        1.31573   0.00217   0.00931   0.00807   0.01750   1.33324
   D87        3.13887  -0.00027   0.00125   0.00211   0.00324  -3.14108
   D88       -0.01690  -0.00006  -0.00170   0.00215   0.00039  -0.01651
   D89        0.00239   0.00006   0.00145   0.00448   0.00584   0.00823
   D90        3.12981   0.00027  -0.00150   0.00451   0.00299   3.13280
   D91       -3.13477   0.00016  -0.00175  -0.00062  -0.00230  -3.13708
   D92        0.01244   0.00000  -0.00060  -0.00187  -0.00243   0.01001
   D93        0.00221  -0.00013  -0.00192  -0.00275  -0.00464  -0.00243
   D94       -3.13376  -0.00029  -0.00077  -0.00401  -0.00477  -3.13854
   D95       -0.00614   0.00003  -0.00046  -0.00458  -0.00497  -0.01111
   D96        3.08025   0.00002  -0.00224  -0.00446  -0.00656   3.07369
   D97       -3.13375  -0.00022   0.00244  -0.00483  -0.00246  -3.13621
   D98       -0.04736  -0.00023   0.00066  -0.00470  -0.00405  -0.05141
   D99       -0.00631   0.00019   0.00165   0.00012   0.00180  -0.00451
   D100       3.13193  -0.00018   0.00095  -0.00068   0.00025   3.13217
   D101       3.12958   0.00036   0.00047   0.00147   0.00199   3.13157
   D102      -0.01537  -0.00001  -0.00023   0.00067   0.00043  -0.01493
   D103       0.00751  -0.00011  -0.00078   0.00275   0.00193   0.00944
   D104      -3.07416  -0.00032   0.00093   0.00196   0.00273  -3.07143
   D105      -3.13071   0.00027  -0.00007   0.00359   0.00356  -3.12715
   D106       0.07080   0.00006   0.00164   0.00281   0.00436   0.07516
   D107      -1.27247   0.00061   0.00560   0.01077   0.01660  -1.25587
   D108       3.05620   0.00157   0.00923   0.00998   0.01904   3.07524
   D109       0.72058  -0.00139   0.00060  -0.00821  -0.00783   0.71275
   D110       1.79941   0.00101   0.00299   0.01272   0.01602   1.81543
   D111      -0.15511   0.00197   0.00662   0.01194   0.01847  -0.13664
   D112      -2.49073  -0.00099  -0.00201  -0.00625  -0.00841  -2.49914
   D113      -0.00419  -0.00014  -0.00087  -0.00057  -0.00148  -0.00568
   D114      -2.06026  -0.00327  -0.00841  -0.02733  -0.03582  -2.09608
   D115       2.05803   0.00314   0.00795   0.02575   0.03375   2.09178
   D116       2.09654   0.00010   0.00045   0.00097   0.00143   2.09797
   D117       0.04048  -0.00303  -0.00709  -0.02579  -0.03291   0.00757
   D118      -2.12442   0.00339   0.00927   0.02729   0.03667  -2.08775
   D119      -2.09995  -0.00016  -0.00116  -0.00052  -0.00170  -2.10165
   D120       2.12717  -0.00329  -0.00870  -0.02728  -0.03604   2.09113
   D121      -0.03772   0.00313   0.00766   0.02580   0.03353  -0.00419
   D122      -0.53965   0.00019   0.00067  -0.00011   0.00057  -0.53908
   D123       2.59150   0.00096   0.00241   0.00806   0.01050   2.60200
   D124       1.52521   0.00296   0.01003   0.02085   0.03100   1.55620
   D125      -1.62683   0.00372   0.01177   0.02903   0.04093  -1.58591
   D126      -2.61325  -0.00314  -0.01050  -0.02203  -0.03265  -2.64590
   D127       0.51789  -0.00237  -0.00876  -0.01385  -0.02272   0.49517
   D128       3.13461   0.00125   0.00047   0.00745   0.00800  -3.14058
   D129      -0.00411   0.00066   0.00107   0.00512   0.00618   0.00207
   D130       0.00190   0.00063  -0.00108   0.00062  -0.00045   0.00145
   D131      -3.13682   0.00004  -0.00048  -0.00171  -0.00226  -3.13908
   D132      -3.13400  -0.00088   0.00002  -0.00518  -0.00521  -3.13921
   D133       0.00666  -0.00032  -0.00017  -0.00260  -0.00277   0.00389
   D134      -0.00038  -0.00030   0.00142   0.00099   0.00238   0.00199
   D135       3.14028   0.00026   0.00124   0.00357   0.00481  -3.13810
   D136      -0.00272  -0.00074   0.00038  -0.00206  -0.00169  -0.00441
   D137      -2.84120  -0.00058  -0.00107  -0.01017  -0.01140  -2.85260
   D138       3.13613  -0.00017  -0.00017   0.00020   0.00006   3.13619
   D139       0.29765  -0.00002  -0.00163  -0.00791  -0.00965   0.28800
   D140      -0.00132  -0.00015  -0.00123  -0.00237  -0.00357  -0.00489
   D141      -3.13934   0.00057  -0.00048   0.00148   0.00099  -3.13835
   D142       3.14122  -0.00072  -0.00104  -0.00499  -0.00601   3.13520
   D143       0.00319   0.00000  -0.00029  -0.00114  -0.00145   0.00174
   D144       0.00242   0.00054   0.00050   0.00269   0.00320   0.00561
   D145       2.80387   0.00246   0.00264   0.01658   0.01925   2.82312
   D146       3.14044  -0.00019  -0.00025  -0.00122  -0.00150   3.13894
   D147      -0.34128   0.00172   0.00189   0.01267   0.01455  -0.32673
   D148      -0.96117  -0.00141  -0.00372  -0.00819  -0.01202  -0.97319
   D149       0.97806   0.00355  -0.00104   0.01869   0.01774   0.99580
   D150       2.92986   0.00177   0.00154   0.00990   0.01153   2.94139
   D151       2.56581  -0.00386  -0.00294  -0.02821  -0.03125   2.53456
   D152      -1.77815   0.00110  -0.00026  -0.00132  -0.00150  -1.77964
   D153       0.17366  -0.00068   0.00232  -0.01012  -0.00771   0.16595
   D154      -0.02064  -0.00121  -0.00428  -0.01415  -0.01969  -0.04033
   D155       1.84489   0.00213   0.00258   0.01228   0.01726   1.86215
   D156       0.02687   0.00364   0.00567   0.04025   0.04719   0.07405
   D157      -1.87280  -0.00529  -0.00345  -0.02786  -0.03071  -1.90351
   D158      -0.15930  -0.00725  -0.00638  -0.04701  -0.05409  -0.21339
   D159      -2.08939  -0.01144  -0.01111  -0.06553  -0.07746  -2.16686
   D160       2.21397  -0.01038  -0.01042  -0.06055  -0.07178   2.14219
   D161       1.41837   0.01206   0.01990   0.07867   0.09883   1.51720
   D162      -0.51172   0.00787   0.01517   0.06015   0.07546  -0.43627
   D163      -2.49155   0.00894   0.01586   0.06513   0.08114  -2.41041
         Item               Value     Threshold  Converged?
 Maximum Force            0.068605     0.000450     NO 
 RMS     Force            0.005527     0.000300     NO 
 Maximum Displacement     0.479729     0.001800     NO 
 RMS     Displacement     0.075841     0.001200     NO 
 Predicted change in Energy=-4.063975D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.983907   -1.872054    3.353203
      2          6           0       -2.569689   -3.086527    2.455695
      3          6           0       -1.339102   -2.736746    1.654989
      4          6           0       -1.179754   -1.970103    0.503623
      5          7           0       -0.040213   -3.168763    1.976513
      6          6           0        0.850420   -2.647222    1.055761
      7          7           0        0.176806   -1.899733    0.157517
      8          6           0       -4.417360    0.727038    0.967236
      9          6           0       -5.442171    0.656747   -0.224115
     10          6           0       -5.157884   -0.492817   -1.245018
     11          6           0       -3.753519   -0.461069   -1.888990
     12          8           0       -3.073607    0.647017   -2.019029
     13          8           0       -3.291980   -1.591645   -2.360421
     14          6           0       -1.438345    4.831906    2.083133
     15          6           0       -1.583659    4.274120    0.613363
     16          6           0       -0.549490    3.220855    0.290682
     17          6           0       -0.656310    1.988641   -0.352705
     18          7           0        0.813546    3.341849    0.615041
     19          6           0        1.479953    2.212985    0.176817
     20          7           0        0.611135    1.367476   -0.409447
     21          6           0        5.701969    0.661473    2.228738
     22          6           0        6.146296   -0.070718    0.902783
     23          6           0        4.985395   -0.306057   -0.047177
     24          6           0        3.627976   -0.532382    0.175683
     25          7           0        5.117871   -0.333911   -1.449041
     26          6           0        3.878530   -0.565932   -2.020061
     27          7           0        2.952245   -0.695388   -1.050556
     28          1           0       -3.885496   -2.121597    3.933936
     29          1           0       -3.201469   -0.987860    2.744094
     30          1           0       -2.182531   -1.610598    4.062858
     31          1           0       -3.386669   -3.317244    1.760639
     32          1           0       -2.357770   -3.954809    3.097165
     33          1           0       -1.945308   -1.472931   -0.069753
     34          1           0        0.200552   -3.768322    2.759434
     35          1           0        1.914433   -2.822754    1.068387
     36          1           0       -3.635579   -0.042653    0.879826
     37          1           0       -4.921565    0.587962    1.936886
     38          1           0       -3.908333    1.702261    0.992178
     39          1           0       -6.437198    0.451938    0.195094
     40          1           0       -5.430473    1.605661   -0.773595
     41          1           0       -5.280260   -1.472392   -0.760880
     42          1           0       -5.859439   -0.392232   -2.088199
     43          1           0       -0.608758    4.363424    2.636769
     44          1           0       -2.352160    4.643291    2.662576
     45          1           0       -1.267882    5.918372    2.082691
     46          1           0       -2.565598    3.804516    0.495019
     47          1           0       -1.476166    5.101816   -0.103234
     48          1           0       -1.564978    1.543429   -0.744456
     49          1           0        1.235209    4.128898    1.097115
     50          1           0        2.540521    2.050593    0.290786
     51          1           0        4.625732    0.884499    2.241220
     52          1           0        5.923932    0.047989    3.113086
     53          1           0        6.237094    1.614270    2.344913
     54          1           0        6.576894   -1.046974    1.167084
     55          1           0        6.895643    0.543805    0.384788
     56          1           0        3.112170   -0.585039    1.121699
     57          1           0        5.985560   -0.205585   -1.962041
     58          1           0        3.697088   -0.638046   -3.082165
     59          8           0       -0.284727   -0.425462   -2.754557
     60          1           0       -0.937185   -1.134962   -2.753386
     61          1           0       -0.924876    0.207329   -2.546477
     62         29           0        0.943847   -0.549616   -1.175656
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1728485      0.0935213      0.0830105
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3215.1444147386 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20427 LenP2D=   77132.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.49D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999962   -0.008360   -0.001433   -0.001832 Ang=  -0.99 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7559 S= 0.5030
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     8 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1493.89256436     A.U. after   30 cycles
            NFock= 30  Conv=0.26D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7554 S= 0.5027
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7554,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20427 LenP2D=   77132.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.006790370    0.013343474    0.003158394
      3        6           0.004062599   -0.004530872   -0.009117864
      4        6          -0.000671398    0.000638485    0.005971849
      5        7           0.002646538    0.004326702   -0.003613991
      6        6          -0.008909680    0.000883912    0.002287686
      7        7           0.002239196   -0.007353388    0.002450001
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.011599430   -0.009508176    0.001130693
     10        6           0.010227245    0.010453353    0.002119300
     11        6          -0.006323684    0.001570933   -0.003348246
     12        8           0.003967555   -0.013071738    0.004938082
     13        8           0.009121216    0.009589780    0.005644531
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.010908666   -0.002806407    0.011104332
     16        6           0.002002936   -0.006950536   -0.004072923
     17        6           0.000514748    0.004849397    0.005535881
     18        7           0.002008755   -0.005447293   -0.003041891
     19        6          -0.006077356    0.003252082    0.000048587
     20        7          -0.002649024    0.007936878   -0.001001094
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.013952145    0.004350089    0.003518625
     23        6          -0.005152847   -0.000038403   -0.002797296
     24        6           0.006120658   -0.000329834   -0.001801962
     25        7          -0.006498332   -0.001950524   -0.000841492
     26        6           0.003351143   -0.001094147    0.006737635
     27        7           0.008688462    0.004910086    0.003494067
     28        1           0.002247629    0.000915281   -0.001219696
     29        1           0.000514794   -0.002244754    0.001072992
     30        1          -0.002047462   -0.001237548   -0.001912044
     31        1           0.000783383   -0.003600549    0.003169648
     32        1          -0.004141341   -0.000562395   -0.003377897
     33        1           0.001075861   -0.001299038   -0.000800724
     34        1          -0.000267320    0.000787077   -0.001905845
     35        1          -0.001033386   -0.000912250   -0.000351547
     36        1          -0.002288310    0.001834975   -0.000492677
     37        1           0.001446006    0.000366536   -0.002746932
     38        1          -0.000930258   -0.002180623    0.000073309
     39        1          -0.000989995    0.006324821   -0.004037058
     40        1          -0.004608717   -0.000451640    0.002640963
     41        1          -0.002363549    0.000742351   -0.004672579
     42        1          -0.002022270   -0.005274490    0.002862823
     43        1          -0.002558440    0.000548349   -0.002136488
     44        1           0.001719714    0.000544956   -0.001288624
     45        1          -0.000688961   -0.002455577   -0.000161409
     46        1           0.000106737    0.004183868   -0.003884445
     47        1          -0.005101728   -0.001702870    0.000273984
     48        1           0.002641088   -0.000241524   -0.001288059
     49        1          -0.000509980   -0.001594584   -0.001376108
     50        1          -0.000929511    0.000707986   -0.000075571
     51        1           0.002694877   -0.000767077   -0.000699728
     52        1          -0.000235056    0.001314462   -0.002254017
     53        1          -0.001090036   -0.002262680   -0.000398276
     54        1           0.004338850    0.003072082   -0.002417413
     55        1           0.002295584   -0.004687631    0.001709658
     56        1          -0.000522377    0.000399866   -0.001410418
     57        1          -0.002094860   -0.000505871    0.000976587
     58        1           0.000604027    0.000772505    0.000916159
     59        8           0.025400151   -0.038431606    0.003073090
     60        1          -0.007257820   -0.042826281   -0.015622807
     61        1          -0.042218563    0.080741261    0.006268966
     62       29           0.008583061    0.001851715    0.008091412
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.080741261 RMS     0.009203007

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.074253982 RMS     0.005183845
 Search for a local minimum.
 Step number   4 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 DE= -2.96D-02 DEPred=-4.06D-02 R= 7.28D-01
 TightC=F SS=  1.41D+00  RLast= 6.75D-01 DXNew= 8.4853D-01 2.0241D+00
 Trust test= 7.28D-01 RLast= 6.75D-01 DXMaxT set to 8.49D-01
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00305   0.00322   0.00327   0.00333   0.00350
     Eigenvalues ---    0.00392   0.00570   0.00757   0.00873   0.00943
     Eigenvalues ---    0.01058   0.01292   0.01614   0.01641   0.01666
     Eigenvalues ---    0.01788   0.01909   0.01969   0.02122   0.02203
     Eigenvalues ---    0.02283   0.02315   0.02326   0.02332   0.02356
     Eigenvalues ---    0.02361   0.02418   0.02495   0.02538   0.02584
     Eigenvalues ---    0.02598   0.02726   0.02727   0.02736   0.02909
     Eigenvalues ---    0.03573   0.03807   0.04015   0.04189   0.04219
     Eigenvalues ---    0.04535   0.04668   0.05024   0.05090   0.05274
     Eigenvalues ---    0.05284   0.05349   0.05355   0.05401   0.05466
     Eigenvalues ---    0.05493   0.05494   0.05498   0.05513   0.05584
     Eigenvalues ---    0.05904   0.06298   0.06697   0.07960   0.08372
     Eigenvalues ---    0.08864   0.09287   0.09353   0.09464   0.09649
     Eigenvalues ---    0.11676   0.12205   0.12276   0.12476   0.12689
     Eigenvalues ---    0.12778   0.12863   0.13017   0.14509   0.15343
     Eigenvalues ---    0.15769   0.15921   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16193   0.18782   0.19949   0.20807
     Eigenvalues ---    0.21715   0.21952   0.22141   0.22374   0.22448
     Eigenvalues ---    0.22690   0.22783   0.22816   0.23215   0.23423
     Eigenvalues ---    0.23640   0.24333   0.24497   0.24797   0.24960
     Eigenvalues ---    0.25249   0.28061   0.28866   0.29001   0.29152
     Eigenvalues ---    0.29533   0.29977   0.32207   0.32492   0.32755
     Eigenvalues ---    0.36848   0.37196   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37389   0.37859   0.43303
     Eigenvalues ---    0.43549   0.43851   0.46830   0.47098   0.47250
     Eigenvalues ---    0.47687   0.47688   0.47689   0.50505   0.50592
     Eigenvalues ---    0.51004   0.56545   0.58268   0.58533   0.59735
     Eigenvalues ---    0.59839   0.59884   0.75681   0.775271000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.34577004D-02 EMin= 3.05125912D-03
 Quartic linear search produced a step of -0.14960.
 Iteration  1 RMS(Cart)=  0.05915547 RMS(Int)=  0.00243015
 Iteration  2 RMS(Cart)=  0.00466594 RMS(Int)=  0.00033110
 Iteration  3 RMS(Cart)=  0.00000966 RMS(Int)=  0.00033108
 New curvilinear step failed, DQL= 5.21D-05 SP=-2.88D-05.
 ITry= 1 IFail=1 DXMaxC= 3.95D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05317705 RMS(Int)=  0.00146607
 Iteration  2 RMS(Cart)=  0.00249360 RMS(Int)=  0.00026577
 Iteration  3 RMS(Cart)=  0.00000231 RMS(Int)=  0.00026577
 Iteration  4 RMS(Cart)=  0.00000465 RMS(Int)=  0.00026578
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00026578
 ITry= 2 IFail=0 DXMaxC= 3.49D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042   0.00221   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066   0.00183   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21174  -0.00129   0.00000   0.00000   0.00000   6.21174
    X8       -8.44797   0.00212   0.00000   0.00000   0.00000  -8.44797
    Y8        1.27809   0.00092   0.00000   0.00000   0.00000   1.27809
    Z8        1.69548   0.00182   0.00000   0.00000   0.00000   1.69548
   X14       -2.73341   0.00192   0.00000   0.00000   0.00000  -2.73341
   Y14        8.96344   0.00019   0.00000   0.00000   0.00000   8.96344
   Z14        3.83787   0.00221   0.00000   0.00000   0.00000   3.83787
   X21       10.66065  -0.00168   0.00000   0.00000   0.00000  10.66065
   Y21        0.91711   0.00195   0.00000   0.00000   0.00000   0.91711
   Z21        4.16703   0.00235   0.00000   0.00000   0.00000   4.16703
    R1        2.95912  -0.00348   0.00065  -0.01251  -0.01067   2.94846
    R2        2.08075  -0.00269  -0.00064  -0.00527  -0.00526   2.07549
    R3        2.07022  -0.00251   0.00004  -0.00662  -0.00598   2.06423
    R4        2.08228  -0.00301  -0.00025  -0.00721  -0.00677   2.07551
    R5        2.85206  -0.00151   0.00070  -0.00535  -0.00424   2.84782
    R6        2.07336  -0.00188  -0.00021  -0.00486  -0.00458   2.06878
    R7        2.07896  -0.00227  -0.00018  -0.00590  -0.00549   2.07347
    R8        2.63125  -0.00702   0.00234  -0.02001  -0.01574   2.61552
    R9        2.65715  -0.00402  -0.00043  -0.00663  -0.00639   2.65076
   R10        2.64899  -0.00300  -0.00015  -0.00572  -0.00539   2.64359
   R11        2.03706  -0.00094  -0.00024  -0.00156  -0.00164   2.03542
   R12        2.61371  -0.00898   0.00037  -0.01819  -0.01603   2.59768
   R13        1.91824  -0.00200   0.00021  -0.00492  -0.00422   1.91402
   R14        2.54892  -0.00617   0.00026  -0.01100  -0.00966   2.53926
   R15        2.03801  -0.00086  -0.00030  -0.00123  -0.00141   2.03660
   R16        3.86749  -0.00054   0.00099  -0.00418  -0.00288   3.86460
   R17        2.97264  -0.00635   0.00291  -0.02554  -0.02037   2.95227
   R18        2.07977  -0.00287  -0.00049  -0.00593  -0.00571   2.07405
   R19        2.08195  -0.00313  -0.00040  -0.00690  -0.00678   2.07517
   R20        2.07938  -0.00236  -0.00065  -0.00458  -0.00457   2.07481
   R21        2.95460  -0.00714   0.00226  -0.02529  -0.02050   2.93410
   R22        2.07678  -0.00173  -0.00055  -0.00362  -0.00381   2.07297
   R23        2.07225  -0.00182  -0.00031  -0.00437  -0.00424   2.06801
   R24        2.92019  -0.00930   0.00280  -0.03223  -0.02595   2.89424
   R25        2.07778  -0.00242  -0.00029  -0.00574  -0.00546   2.07232
   R26        2.08149  -0.00145  -0.00076  -0.00263  -0.00312   2.07837
   R27        2.46900  -0.00885  -0.00092  -0.00983  -0.00910   2.45990
   R28        2.47364  -0.00222  -0.00129  -0.00176  -0.00271   2.47093
   R29        4.26282  -0.01133   0.01804  -0.25148  -0.20786   4.05495
   R30        4.59326  -0.00502   0.02362  -0.19117  -0.14872   4.44454
   R31        2.98341  -0.00627   0.00286  -0.02672  -0.02114   2.96227
   R32        2.08231  -0.00323  -0.00043  -0.00705  -0.00677   2.07554
   R33        2.07559  -0.00220  -0.00068  -0.00399  -0.00423   2.07137
   R34        2.07824  -0.00254  -0.00057  -0.00508  -0.00521   2.07303
   R35        2.85530  -0.00263   0.00111  -0.01005  -0.00793   2.84737
   R36        2.06900  -0.00141  -0.00046  -0.00297  -0.00314   2.06587
   R37        2.07882  -0.00202  -0.00041  -0.00470  -0.00463   2.07419
   R38        2.63460  -0.00872   0.00216  -0.02192  -0.01748   2.61712
   R39        2.65754  -0.00320  -0.00065  -0.00492  -0.00512   2.65242
   R40        2.66946  -0.00562  -0.00024  -0.01034  -0.00950   2.65995
   R41        2.05047  -0.00165  -0.00019  -0.00353  -0.00337   2.04710
   R42        2.61198  -0.00954   0.00079  -0.02055  -0.01776   2.59422
   R43        1.91753  -0.00210   0.00025  -0.00517  -0.00440   1.91313
   R44        2.54478  -0.00536   0.00012  -0.00929  -0.00824   2.53654
   R45        2.03895  -0.00103  -0.00025  -0.00177  -0.00184   2.03710
   R46        3.95175  -0.00065  -0.00150   0.00270   0.00099   3.95274
   R47        2.98295  -0.00735   0.00282  -0.02876  -0.02307   2.95988
   R48        2.07714  -0.00280  -0.00044  -0.00597  -0.00569   2.07145
   R49        2.07672  -0.00260  -0.00055  -0.00523  -0.00534   2.07138
   R50        2.07670  -0.00253  -0.00059  -0.00498  -0.00511   2.07159
   R51        2.86934  -0.00521   0.00135  -0.01721  -0.01402   2.85532
   R52        2.07728  -0.00168  -0.00048  -0.00375  -0.00386   2.07341
   R53        2.07653  -0.00180  -0.00043  -0.00412  -0.00414   2.07240
   R54        2.63444  -0.00869   0.00206  -0.02222  -0.01779   2.61664
   R55        2.66146  -0.00464  -0.00093  -0.00642  -0.00673   2.65473
   R56        2.66367  -0.00533  -0.00039  -0.01021  -0.00944   2.65424
   R57        2.03861  -0.00100  -0.00057  -0.00069  -0.00119   2.03742
   R58        2.61566  -0.01045   0.00082  -0.02154  -0.01861   2.59705
   R59        1.92021  -0.00234   0.00019  -0.00546  -0.00473   1.91548
   R60        2.54567  -0.00601   0.00020  -0.01025  -0.00903   2.53664
   R61        2.04072  -0.00105  -0.00017  -0.00211  -0.00207   2.03865
   R62        3.81264   0.00028  -0.00378   0.01153   0.00673   3.81937
   R63        1.82150   0.02841   0.01547   0.02661   0.03901   1.86051
   R64        1.74584   0.07425   0.06548   0.09692   0.15273   1.89857
   R65        3.78782   0.00878  -0.01585   0.06945   0.04680   3.83462
    A1        1.92103   0.00075  -0.00167   0.00796   0.00545   1.92649
    A2        1.93888  -0.00050  -0.00006  -0.00159  -0.00144   1.93744
    A3        1.93990  -0.00072   0.00029  -0.00384  -0.00313   1.93677
    A4        1.88973  -0.00002   0.00061  -0.00167  -0.00093   1.88879
    A5        1.88557  -0.00006   0.00090  -0.00343  -0.00224   1.88333
    A6        1.88705   0.00057  -0.00001   0.00244   0.00225   1.88929
    A7        1.91773   0.00441   0.00013   0.02555   0.02252   1.94025
    A8        1.90627  -0.00031  -0.00203   0.00638   0.00359   1.90986
    A9        1.90591  -0.00058  -0.00265   0.00861   0.00493   1.91084
   A10        1.89630  -0.00071  -0.00249   0.00950   0.00597   1.90227
   A11        1.91261  -0.00047  -0.00307   0.01396   0.00934   1.92195
   A12        1.92501  -0.00231   0.01005  -0.06389  -0.04747   1.87754
   A13        2.29110  -0.00007   0.00148  -0.00475  -0.00295   2.28815
   A14        2.16600  -0.00069  -0.00092   0.00025  -0.00072   2.16528
   A15        1.82609   0.00076  -0.00058   0.00447   0.00347   1.82956
   A16        1.92043  -0.00174   0.00124  -0.00831  -0.00627   1.91416
   A17        2.23001   0.00171  -0.00271   0.01395   0.00985   2.23985
   A18        2.13269   0.00003   0.00148  -0.00558  -0.00354   2.12915
   A19        1.90366   0.00000  -0.00075   0.00198   0.00102   1.90468
   A20        2.18577   0.00025  -0.00051   0.00271   0.00193   2.18770
   A21        2.19375  -0.00025   0.00126  -0.00469  -0.00296   2.19079
   A22        1.90785   0.00059   0.00216  -0.00606  -0.00333   1.90452
   A23        2.17260  -0.00065   0.00029  -0.00252  -0.00197   2.17064
   A24        2.20273   0.00006  -0.00245   0.00857   0.00527   2.20800
   A25        1.86612   0.00038  -0.00202   0.00773   0.00498   1.87110
   A26        2.16115  -0.00287   0.00360  -0.01793  -0.01262   2.14853
   A27        2.22966   0.00242  -0.00175   0.01112   0.00828   2.23794
   A28        1.95128  -0.00126  -0.00022  -0.00466  -0.00439   1.94690
   A29        1.94204   0.00017  -0.00052   0.00272   0.00210   1.94414
   A30        1.93708   0.00055  -0.00019   0.00264   0.00217   1.93924
   A31        1.88253   0.00046  -0.00017   0.00238   0.00201   1.88454
   A32        1.86818   0.00024   0.00081  -0.00241  -0.00157   1.86661
   A33        1.87931  -0.00013   0.00036  -0.00073  -0.00033   1.87898
   A34        1.99206  -0.00425   0.00094  -0.00804  -0.00620   1.98586
   A35        1.88524   0.00229  -0.00211   0.01893   0.01473   1.89998
   A36        1.91121   0.00167  -0.00355   0.02087   0.01530   1.92651
   A37        1.85113   0.00188  -0.00143   0.01337   0.01055   1.86168
   A38        1.88295   0.00215  -0.00346   0.02244   0.01665   1.89960
   A39        1.94128  -0.00397   0.01022  -0.07196  -0.05445   1.88682
   A40        2.00672  -0.00510  -0.00094  -0.00867  -0.00793   1.99879
   A41        1.92548   0.00248  -0.00454   0.02541   0.01812   1.94360
   A42        1.89324   0.00238  -0.00249   0.01958   0.01497   1.90821
   A43        1.87858   0.00171  -0.00213   0.01635   0.01243   1.89101
   A44        1.83170   0.00228   0.00011   0.01169   0.01032   1.84202
   A45        1.92574  -0.00398   0.01082  -0.07000  -0.05202   1.87371
   A46        2.13156  -0.00647  -0.00297  -0.01123  -0.01288   2.11868
   A47        2.04067   0.00219  -0.00109   0.01037   0.00743   2.04810
   A48        2.10968   0.00429   0.00416   0.00091   0.00562   2.11530
   A49        1.93227   0.00292  -0.00374   0.01809   0.01350   1.94577
   A50        1.81063   0.01358   0.00516   0.03110   0.03337   1.84399
   A51        1.96799  -0.00114  -0.00028  -0.00334  -0.00329   1.96470
   A52        1.93252   0.00004   0.00016  -0.00126  -0.00102   1.93150
   A53        1.94221   0.00005  -0.00036   0.00175   0.00124   1.94345
   A54        1.86325   0.00041   0.00058  -0.00107  -0.00042   1.86282
   A55        1.87919   0.00076  -0.00049   0.00607   0.00502   1.88421
   A56        1.87425  -0.00005   0.00044  -0.00206  -0.00140   1.87285
   A57        1.96287   0.00324   0.00032   0.01812   0.01637   1.97924
   A58        1.91210  -0.00047  -0.00237   0.00699   0.00384   1.91594
   A59        1.90882   0.00026  -0.00240   0.01209   0.00812   1.91693
   A60        1.86688  -0.00031  -0.00216   0.00972   0.00649   1.87337
   A61        1.89494  -0.00006  -0.00365   0.01952   0.01365   1.90859
   A62        1.91765  -0.00279   0.01058  -0.06924  -0.05169   1.86597
   A63        2.29457  -0.00081   0.00065  -0.00368  -0.00255   2.29202
   A64        2.15814  -0.00008   0.00089  -0.00464  -0.00339   2.15475
   A65        1.83045   0.00089  -0.00154   0.00830   0.00593   1.83638
   A66        1.91605  -0.00145   0.00233  -0.01241  -0.00888   1.90717
   A67        2.20610   0.00270  -0.00308   0.01972   0.01469   2.22080
   A68        2.16090  -0.00125   0.00075  -0.00737  -0.00586   2.15504
   A69        1.90065  -0.00027  -0.00022  -0.00016  -0.00036   1.90029
   A70        2.18838   0.00047  -0.00094   0.00461   0.00320   2.19159
   A71        2.19413  -0.00019   0.00116  -0.00445  -0.00285   2.19129
   A72        1.91745  -0.00039   0.00209  -0.00816  -0.00521   1.91224
   A73        2.16923  -0.00031   0.00052  -0.00268  -0.00191   2.16732
   A74        2.19649   0.00070  -0.00261   0.01085   0.00713   2.20362
   A75        1.86011   0.00121  -0.00267   0.01231   0.00837   1.86848
   A76        2.16590  -0.00027  -0.00002   0.00043   0.00061   2.16651
   A77        2.25553  -0.00097   0.00270  -0.01316  -0.00937   2.24616
   A78        1.95980  -0.00086  -0.00019  -0.00261  -0.00261   1.95719
   A79        1.93925  -0.00020   0.00011  -0.00114  -0.00087   1.93838
   A80        1.93253  -0.00009   0.00020  -0.00134  -0.00098   1.93155
   A81        1.87747   0.00061  -0.00029   0.00392   0.00320   1.88068
   A82        1.87514   0.00045  -0.00003   0.00187   0.00158   1.87672
   A83        1.87610   0.00016   0.00021  -0.00039  -0.00006   1.87604
   A84        1.96299   0.00045  -0.00095   0.01104   0.00914   1.97214
   A85        1.89679   0.00066  -0.00179   0.01053   0.00743   1.90422
   A86        1.90554   0.00072  -0.00217   0.01194   0.00836   1.91390
   A87        1.88838   0.00065  -0.00275   0.01680   0.01218   1.90056
   A88        1.88929   0.00063  -0.00261   0.01668   0.01220   1.90149
   A89        1.92078  -0.00326   0.01053  -0.06970  -0.05210   1.86868
   A90        2.30447  -0.00071   0.00016  -0.00469  -0.00383   2.30064
   A91        2.15782  -0.00059   0.00156  -0.00561  -0.00369   2.15414
   A92        1.82089   0.00130  -0.00172   0.01030   0.00750   1.82839
   A93        1.92462  -0.00204   0.00230  -0.01376  -0.01009   1.91453
   A94        2.23150   0.00211  -0.00373   0.01913   0.01348   2.24498
   A95        2.12706  -0.00007   0.00143  -0.00537  -0.00340   2.12366
   A96        1.90681  -0.00026   0.00029  -0.00205  -0.00151   1.90530
   A97        2.18995   0.00036  -0.00144   0.00591   0.00386   2.19380
   A98        2.18643  -0.00010   0.00116  -0.00386  -0.00234   2.18409
   A99        1.91227   0.00000   0.00148  -0.00635  -0.00417   1.90810
   A100       2.17411  -0.00056   0.00097  -0.00422  -0.00286   2.17125
   A101       2.19677   0.00056  -0.00244   0.01055   0.00702   2.20379
   A102       1.86016   0.00100  -0.00234   0.01184   0.00825   1.86841
   A103       2.12093   0.00092  -0.00056   0.00176   0.00131   2.12224
   A104       2.25611  -0.00169   0.00228  -0.00886  -0.00594   2.25017
   A105       1.60567   0.01233  -0.01960   0.12456   0.09064   1.69631
   A106       1.94802   0.00063  -0.00526   0.03886   0.03000   1.97802
   A107       1.86473  -0.00263   0.00233  -0.00660  -0.00405   1.86068
   A108       2.48860  -0.01524   0.01103  -0.09476  -0.07522   2.41338
   A109       2.57960  -0.01730   0.00139  -0.07035  -0.06318   2.51642
   A110       1.88227   0.00296  -0.00493   0.03421   0.02587   1.90815
   A111       1.85984  -0.00095   0.00147  -0.00698  -0.00480   1.85503
   A112       1.90103  -0.00256   0.00405  -0.03027  -0.02294   1.87809
   A113       1.77409  -0.00008   0.00114  -0.00411  -0.00261   1.77148
   A114       1.70552  -0.00164   0.00173  -0.01339  -0.01010   1.69542
   A115       2.29623   0.00310  -0.00476   0.03063   0.02255   2.31878
    D1        3.13512  -0.00005   0.00029  -0.00301  -0.00242   3.13270
    D2        1.05662  -0.00164   0.00444  -0.03382  -0.02597   1.03064
    D3       -1.04981   0.00173  -0.00496   0.03516   0.02669  -1.02311
    D4        1.04227  -0.00019   0.00066  -0.00512  -0.00390   1.03837
    D5       -1.03623  -0.00179   0.00481  -0.03593  -0.02745  -1.06369
    D6        3.14053   0.00158  -0.00460   0.03304   0.02521  -3.11745
    D7       -1.05975  -0.00010   0.00051  -0.00455  -0.00367  -1.06342
    D8       -3.13825  -0.00169   0.00466  -0.03536  -0.02722   3.11771
    D9        1.03851   0.00168  -0.00474   0.03361   0.02544   1.06395
   D10       -1.36116   0.00027  -0.00176   0.01154   0.00867  -1.35249
   D11        1.77898  -0.00086   0.00131  -0.01770  -0.01460   1.76439
   D12        0.72345   0.00208  -0.00561   0.04017   0.03060   0.75404
   D13       -2.41960   0.00095  -0.00254   0.01093   0.00733  -2.41226
   D14        2.82783  -0.00146   0.00325  -0.02357  -0.01803   2.80980
   D15       -0.31521  -0.00259   0.00632  -0.05282  -0.04129  -0.35650
   D16        3.10798  -0.00115   0.00392  -0.02852  -0.02185   3.08613
   D17       -0.02201  -0.00134   0.00371  -0.03416  -0.02709  -0.04910
   D18       -0.03237  -0.00019   0.00128  -0.00349  -0.00191  -0.03428
   D19        3.12082  -0.00037   0.00107  -0.00914  -0.00715   3.11367
   D20       -3.12032   0.00108  -0.00279   0.02218   0.01725  -3.10307
   D21        0.02241   0.00098  -0.00297   0.02681   0.02120   0.04361
   D22        0.02015   0.00021  -0.00043  -0.00055  -0.00089   0.01926
   D23       -3.12031   0.00010  -0.00061   0.00409   0.00306  -3.11725
   D24        0.03298   0.00015  -0.00173   0.00662   0.00427   0.03725
   D25       -2.88073   0.00003  -0.00062   0.00053  -0.00004  -2.88077
   D26       -3.11945   0.00034  -0.00156   0.01204   0.00923  -3.11023
   D27        0.25003   0.00022  -0.00045   0.00596   0.00491   0.25494
   D28       -0.00046  -0.00008  -0.00065   0.00484   0.00371   0.00324
   D29       -3.14039   0.00015  -0.00106   0.01257   0.01019  -3.13020
   D30        3.13999   0.00003  -0.00047   0.00019  -0.00025   3.13974
   D31        0.00006   0.00026  -0.00088   0.00791   0.00623   0.00630
   D32       -0.01952  -0.00005   0.00144  -0.00695  -0.00486  -0.02438
   D33        2.88242  -0.00085   0.00121  -0.00558  -0.00389   2.87853
   D34        3.12037  -0.00028   0.00185  -0.01486  -0.01153   3.10885
   D35       -0.26087  -0.00109   0.00163  -0.01349  -0.01056  -0.27143
   D36        1.08530  -0.00180   0.00133  -0.01929  -0.01609   1.06921
   D37        2.97869  -0.00106   0.00117  -0.01260  -0.01025   2.96844
   D38       -0.74802  -0.00015  -0.00006  -0.00626  -0.00573  -0.75376
   D39       -1.77941  -0.00144   0.00248  -0.02496  -0.01999  -1.79940
   D40        0.11398  -0.00071   0.00231  -0.01827  -0.01416   0.09982
   D41        2.67045   0.00020   0.00108  -0.01193  -0.00964   2.66081
   D42        0.02326  -0.00008  -0.00160   0.00542   0.00350   0.02676
   D43        2.07718   0.00126  -0.00425   0.03011   0.02300   2.10018
   D44       -2.08940  -0.00118   0.00475  -0.03343  -0.02526  -2.11466
   D45       -2.08294   0.00008  -0.00088   0.00371   0.00250  -2.08044
   D46       -0.02902   0.00142  -0.00352   0.02840   0.02200  -0.00701
   D47        2.08758  -0.00102   0.00548  -0.03514  -0.02626   2.06133
   D48        2.10780  -0.00024  -0.00085   0.00105   0.00005   2.10785
   D49       -2.12147   0.00110  -0.00350   0.02574   0.01956  -2.10191
   D50       -0.00486  -0.00134   0.00550  -0.03780  -0.02870  -0.03357
   D51       -0.99557  -0.00015   0.00653  -0.04442  -0.03374  -1.02931
   D52        1.13252   0.00033  -0.00026  -0.00932  -0.00878   1.12374
   D53       -3.03947  -0.00154   0.00865  -0.06746  -0.05233  -3.09180
   D54       -3.06896  -0.00179   0.00955  -0.07219  -0.05553  -3.12449
   D55       -0.94087  -0.00131   0.00276  -0.03709  -0.03057  -0.97144
   D56        1.17032  -0.00319   0.01167  -0.09522  -0.07412   1.09620
   D57        1.13270   0.00075   0.00017  -0.00667  -0.00590   1.12680
   D58       -3.02240   0.00123  -0.00662   0.02843   0.01906  -3.00333
   D59       -0.91121  -0.00065   0.00229  -0.02970  -0.02448  -0.93569
   D60       -0.45805  -0.00050   0.00156  -0.01807  -0.01470  -0.47275
   D61        2.73742  -0.00103  -0.00132  -0.01934  -0.01874   2.71868
   D62       -2.61132  -0.00152   0.00955  -0.05768  -0.04247  -2.65379
   D63        0.58415  -0.00206   0.00667  -0.05894  -0.04651   0.53764
   D64        1.62047   0.00112  -0.00197   0.00926   0.00642   1.62689
   D65       -1.46725   0.00059  -0.00484   0.00800   0.00238  -1.46487
   D66        2.91024   0.00241  -0.00991   0.05481   0.04066   2.95089
   D67       -0.28733   0.00288  -0.00703   0.05639   0.04488  -0.24245
   D68       -2.91580   0.00007   0.00973  -0.03877  -0.02498  -2.94077
   D69        0.27895  -0.00010   0.00705  -0.03961  -0.02840   0.25055
   D70        0.07137  -0.00366   0.00989  -0.10355  -0.08198  -0.01061
   D71       -0.12852   0.00195  -0.00245   0.03844   0.03154  -0.09698
   D72       -0.00144   0.00004   0.00023  -0.00223  -0.00183  -0.00327
   D73        2.07222   0.00138  -0.00381   0.02609   0.01965   2.09186
   D74       -2.10819  -0.00218   0.00620  -0.04711  -0.03627  -2.14446
   D75       -2.08776   0.00025  -0.00043   0.00225   0.00162  -2.08614
   D76       -0.01411   0.00159  -0.00447   0.03057   0.02310   0.00899
   D77        2.08868  -0.00197   0.00555  -0.04263  -0.03282   2.05586
   D78        2.11226   0.00025  -0.00086   0.00453   0.00324   2.11550
   D79       -2.09727   0.00160  -0.00490   0.03285   0.02471  -2.07256
   D80        0.00551  -0.00196   0.00512  -0.04035  -0.03120  -0.02569
   D81        2.36908  -0.00146   0.00216  -0.03047  -0.02521   2.34387
   D82       -0.78147  -0.00149   0.00260  -0.03420  -0.02813  -0.80960
   D83        0.26913  -0.00260   0.00627  -0.05628  -0.04442   0.22471
   D84       -2.88143  -0.00263   0.00672  -0.06001  -0.04734  -2.92877
   D85       -1.79939   0.00090  -0.00306   0.00979   0.00588  -1.79352
   D86        1.33324   0.00087  -0.00262   0.00606   0.00296   1.33619
   D87       -3.14108   0.00066  -0.00048   0.00795   0.00658  -3.13449
   D88       -0.01651   0.00037  -0.00006   0.00401   0.00352  -0.01299
   D89        0.00823   0.00068  -0.00087   0.01120   0.00914   0.01737
   D90        3.13280   0.00039  -0.00045   0.00726   0.00607   3.13888
   D91       -3.13708  -0.00028   0.00034  -0.00447  -0.00367  -3.14075
   D92        0.01001  -0.00027   0.00036  -0.00445  -0.00364   0.00637
   D93       -0.00243  -0.00031   0.00069  -0.00740  -0.00597  -0.00840
   D94       -3.13854  -0.00030   0.00071  -0.00738  -0.00594   3.13871
   D95       -0.01111  -0.00082   0.00074  -0.01105  -0.00913  -0.02024
   D96        3.07369  -0.00141   0.00098  -0.01873  -0.01581   3.05788
   D97       -3.13621  -0.00059   0.00037  -0.00755  -0.00645   3.14052
   D98       -0.05141  -0.00117   0.00061  -0.01523  -0.01313  -0.06454
   D99       -0.00451  -0.00020  -0.00027   0.00077   0.00044  -0.00407
   D100       3.13217   0.00027  -0.00004   0.00311   0.00273   3.13490
   D101       3.13157  -0.00021  -0.00030   0.00078   0.00043   3.13200
   D102      -0.01493   0.00026  -0.00006   0.00312   0.00272  -0.01222
   D103       0.00944   0.00062  -0.00029   0.00622   0.00528   0.01471
   D104      -3.07143   0.00121  -0.00041   0.01376   0.01187  -3.05956
   D105      -3.12715   0.00015  -0.00053   0.00388   0.00296  -3.12419
   D106       0.07516   0.00074  -0.00065   0.01142   0.00956   0.08472
   D107      -1.25587   0.00125  -0.00248   0.02570   0.02059  -1.23528
   D108       3.07524   0.00131  -0.00285   0.02319   0.01789   3.09313
   D109       0.71275  -0.00136   0.00117  -0.00300  -0.00145   0.71130
   D110       1.81543   0.00061  -0.00240   0.01721   0.01312   1.82855
   D111      -0.13664   0.00066  -0.00276   0.01469   0.01041  -0.12623
   D112      -2.49914  -0.00200   0.00126  -0.01150  -0.00893  -2.50806
   D113      -0.00568  -0.00006   0.00022  -0.00196  -0.00158  -0.00726
   D114      -2.09608  -0.00161   0.00536  -0.03693  -0.02795  -2.12403
   D115       2.09178   0.00152  -0.00505   0.03426   0.02583   2.11761
   D116       2.09797  -0.00002  -0.00021   0.00046   0.00012   2.09809
   D117       0.00757  -0.00156   0.00492  -0.03450  -0.02625  -0.01868
   D118      -2.08775   0.00156  -0.00549   0.03668   0.02753  -2.06022
   D119      -2.10165   0.00000   0.00025  -0.00166  -0.00116  -2.10281
   D120       2.09113  -0.00155   0.00539  -0.03662  -0.02753   2.06360
   D121      -0.00419   0.00158  -0.00502   0.03456   0.02625   0.02206
   D122      -0.53908   0.00012  -0.00009   0.00295   0.00260  -0.53648
   D123       2.60200   0.00042  -0.00157   0.01350   0.01064   2.61264
   D124       1.55620   0.00167  -0.00464   0.03413   0.02616   1.58236
   D125      -1.58591   0.00196  -0.00612   0.04468   0.03420  -1.55171
   D126      -2.64590  -0.00150   0.00488  -0.03024  -0.02242  -2.66832
   D127       0.49517  -0.00120   0.00340  -0.01968  -0.01438   0.48079
   D128      -3.14058   0.00017  -0.00120   0.00318   0.00179  -3.13880
   D129       0.00207   0.00030  -0.00093   0.00748   0.00585   0.00793
   D130       0.00145  -0.00008   0.00007  -0.00588  -0.00515  -0.00370
   D131      -3.13908   0.00005   0.00034  -0.00159  -0.00108  -3.14016
   D132      -3.13921  -0.00011   0.00078  -0.00101  -0.00021  -3.13942
   D133       0.00389  -0.00006   0.00041  -0.00193  -0.00135   0.00254
   D134       0.00199   0.00012  -0.00036   0.00708   0.00598   0.00798
   D135      -3.13810   0.00017  -0.00072   0.00615   0.00484  -3.13326
   D136      -0.00441   0.00002   0.00025   0.00253   0.00247  -0.00194
   D137      -2.85260  -0.00033   0.00171  -0.01063  -0.00797  -2.86057
   D138       3.13619  -0.00010  -0.00001  -0.00145  -0.00125   3.13494
   D139       0.28800  -0.00045   0.00144  -0.01461  -0.01169   0.27631
   D140      -0.00489  -0.00011   0.00053  -0.00584  -0.00468  -0.00957
   D141      -3.13835  -0.00002  -0.00015  -0.00345  -0.00317  -3.14153
   D142       3.13520  -0.00016   0.00090  -0.00491  -0.00354   3.13166
   D143       0.00174  -0.00007   0.00022  -0.00252  -0.00203  -0.00029
   D144       0.00561   0.00006  -0.00048   0.00208   0.00141   0.00702
   D145       2.82312   0.00110  -0.00288   0.01950   0.01482   2.83795
   D146       3.13894  -0.00004   0.00022  -0.00045  -0.00020   3.13874
   D147      -0.32673   0.00100  -0.00218   0.01698   0.01322  -0.31351
   D148      -0.97319  -0.00146   0.00180  -0.01864  -0.01492  -0.98811
   D149       0.99580   0.00143  -0.00265   0.01488   0.01079   1.00659
   D150       2.94139   0.00074  -0.00172   0.00865   0.00617   2.94756
   D151       2.53456  -0.00255   0.00468  -0.03947  -0.03084   2.50371
   D152      -1.77964   0.00035   0.00022  -0.00595  -0.00513  -1.78477
   D153       0.16595  -0.00035   0.00115  -0.01218  -0.00975   0.15620
   D154      -0.04033  -0.00188   0.00295  -0.05114  -0.04440  -0.08473
   D155       1.86215   0.00068  -0.00258   0.00210   0.00097   1.86313
   D156       0.07405   0.00250  -0.00706   0.08629   0.07176   0.14581
   D157      -1.90351  -0.00198   0.00460   0.00335   0.00702  -1.89649
   D158      -0.21339  -0.00484   0.00809  -0.04911  -0.03599  -0.24938
   D159      -2.16686  -0.00666   0.01159  -0.07228  -0.05365  -2.22051
   D160       2.14219  -0.00651   0.01074  -0.06880  -0.05125   2.09094
   D161       1.51720   0.00823  -0.01479   0.10402   0.07858   1.59578
   D162      -0.43627   0.00641  -0.01129   0.08085   0.06091  -0.37535
   D163      -2.41041   0.00657  -0.01214   0.08433   0.06332  -2.34709
         Item               Value     Threshold  Converged?
 Maximum Force            0.074247     0.000450     NO 
 RMS     Force            0.005263     0.000300     NO 
 Maximum Displacement     0.348775     0.001800     NO 
 RMS     Displacement     0.053071     0.001200     NO 
 Predicted change in Energy=-1.991564D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.948858   -1.974732    3.339693
      2          6           0       -2.537585   -3.148930    2.398146
      3          6           0       -1.314464   -2.796679    1.591331
      4          6           0       -1.162788   -2.000570    0.469341
      5          7           0       -0.018693   -3.240065    1.894678
      6          6           0        0.865557   -2.698510    0.992214
      7          7           0        0.191170   -1.923612    0.126008
      8          6           0       -4.417386    0.645466    0.998562
      9          6           0       -5.394247    0.692766   -0.219714
     10          6           0       -5.133759   -0.416392   -1.274544
     11          6           0       -3.729541   -0.395303   -1.885628
     12          8           0       -3.040228    0.706214   -1.963019
     13          8           0       -3.272258   -1.516544   -2.379006
     14          6           0       -1.474542    4.762496    2.164508
     15          6           0       -1.599340    4.240035    0.691850
     16          6           0       -0.565132    3.204077    0.334714
     17          6           0       -0.676094    1.989320   -0.321071
     18          7           0        0.799752    3.338164    0.633399
     19          6           0        1.465804    2.228629    0.175268
     20          7           0        0.593141    1.385769   -0.398982
     21          6           0        5.707059    0.661359    2.219984
     22          6           0        6.128572   -0.048205    0.888766
     23          6           0        4.968286   -0.275288   -0.052086
     24          6           0        3.622530   -0.504077    0.180090
     25          7           0        5.099099   -0.297973   -1.450621
     26          6           0        3.866511   -0.522390   -2.015479
     27          7           0        2.950384   -0.657122   -1.043670
     28          1           0       -3.845968   -2.241555    3.914381
     29          1           0       -3.166882   -1.070937    2.766249
     30          1           0       -2.146739   -1.743959    4.053585
     31          1           0       -3.362683   -3.373682    1.714639
     32          1           0       -2.348628   -4.048940    2.996646
     33          1           0       -1.924321   -1.487592   -0.093744
     34          1           0        0.224264   -3.863667    2.654920
     35          1           0        1.926847   -2.885984    0.992890
     36          1           0       -3.679816   -0.160392    0.892811
     37          1           0       -4.959256    0.487472    1.940535
     38          1           0       -3.855057    1.583912    1.091200
     39          1           0       -6.419671    0.548212    0.142154
     40          1           0       -5.341868    1.668446   -0.712558
     41          1           0       -5.313737   -1.414489   -0.857412
     42          1           0       -5.824956   -0.284541   -2.119811
     43          1           0       -0.649560    4.287079    2.711961
     44          1           0       -2.390426    4.551834    2.728650
     45          1           0       -1.317129    5.847813    2.191272
     46          1           0       -2.581825    3.784293    0.543092
     47          1           0       -1.528324    5.081660   -0.009135
     48          1           0       -1.579227    1.533581   -0.708557
     49          1           0        1.223298    4.122664    1.113076
     50          1           0        2.529039    2.078399    0.270258
     51          1           0        4.634195    0.884491    2.247381
     52          1           0        5.940997    0.037247    3.090186
     53          1           0        6.244584    1.609167    2.340271
     54          1           0        6.587211   -1.015983    1.127331
     55          1           0        6.890462    0.551444    0.376303
     56          1           0        3.102741   -0.563367    1.122813
     57          1           0        5.962498   -0.170123   -1.966026
     58          1           0        3.685040   -0.586685   -3.076966
     59          8           0       -0.342203   -0.401902   -2.739357
     60          1           0       -0.984373   -1.147079   -2.779926
     61          1           0       -1.002525    0.321059   -2.514230
     62         29           0        0.937305   -0.528155   -1.169467
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1732143      0.0942621      0.0833465
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3222.7437626249 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20454 LenP2D=   77238.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.47D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999949   -0.009965   -0.000747   -0.001749 Ang=  -1.16 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7554 S= 0.5027
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1493.91123269     A.U. after   29 cycles
            NFock= 29  Conv=0.76D-08     -V/T= 2.0541
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7550 S= 0.5025
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7550,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20454 LenP2D=   77238.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.003042500    0.007037354    0.002344168
      3        6          -0.001238481   -0.005744336   -0.001934066
      4        6          -0.000271483    0.003987339    0.001112739
      5        7           0.001299535    0.001082086    0.000690291
      6        6          -0.003858366    0.000710779    0.001583222
      7        7           0.004354780   -0.003309870   -0.004673479
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.003562533   -0.006853344    0.000750824
     10        6           0.003225353    0.006339415   -0.000216157
     11        6          -0.002623795   -0.001669944   -0.005743592
     12        8           0.007579473   -0.007379964    0.003744736
     13        8           0.008785792    0.006823242    0.005481930
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.004719363   -0.001789182    0.005183022
     16        6          -0.000996612    0.002103588   -0.001251522
     17        6           0.000790340   -0.000420367    0.004222642
     18        7           0.000772945   -0.000513751   -0.000251094
     19        6          -0.002077235    0.000762660    0.000059133
     20        7           0.000332588   -0.000949252   -0.005631895
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.006158209    0.001828925    0.001671125
     23        6           0.003844469    0.000287988   -0.000299400
     24        6           0.000290368   -0.000640796   -0.001096520
     25        7          -0.001657573   -0.000602159    0.000060138
     26        6           0.000621183   -0.002098211    0.002094767
     27        7          -0.002231425    0.003536997    0.002055952
     28        1           0.000826024    0.000011195   -0.000717136
     29        1           0.000165581   -0.000166439    0.000023539
     30        1          -0.000405659   -0.000197735   -0.000354647
     31        1          -0.000453178   -0.001035047    0.000086909
     32        1          -0.000791194   -0.001006777   -0.000549917
     33        1           0.000307166   -0.000904428   -0.000627344
     34        1          -0.000384197   -0.000302012   -0.000182995
     35        1          -0.000332015   -0.000289029   -0.000580319
     36        1          -0.001038257    0.000372838   -0.000238479
     37        1           0.000613589   -0.000185889   -0.000625309
     38        1          -0.000111978   -0.000654203    0.000297270
     39        1          -0.001275755    0.002706476   -0.001151138
     40        1          -0.000311366    0.000390290    0.000270182
     41        1          -0.000147222   -0.000163432   -0.000590653
     42        1          -0.001858015   -0.001514467    0.000705344
     43        1          -0.000622837    0.000107178   -0.000707487
     44        1           0.000572191    0.000355859   -0.000243022
     45        1           0.000059250   -0.000832041    0.000155256
     46        1          -0.000600965    0.000685415   -0.001874751
     47        1          -0.000914408    0.000279344   -0.000318000
     48        1           0.000883326    0.000317973   -0.001069778
     49        1          -0.000319360    0.000314160   -0.000293109
     50        1          -0.000401470   -0.000004945   -0.000273227
     51        1           0.000901663   -0.000183084   -0.000093425
     52        1          -0.000328164    0.000604421   -0.000508385
     53        1          -0.000581703   -0.000591646    0.000152711
     54        1           0.001624371   -0.000093947   -0.000814234
     55        1           0.001112956   -0.000762864   -0.000117308
     56        1           0.000050746    0.000402163   -0.000808354
     57        1           0.000063142    0.000018770    0.000551760
     58        1          -0.000316964    0.000587908    0.000328759
     59        8          -0.023738895    0.007570280    0.020288257
     60        1          -0.000548974   -0.014266535   -0.010494783
     61        1           0.004548844    0.005952279   -0.010948387
     62       29           0.003529290    0.002070090    0.003557228
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.023738895 RMS     0.003618191

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007969002 RMS     0.001471762
 Search for a local minimum.
 Step number   5 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5
 DE= -1.87D-02 DEPred=-1.99D-02 R= 9.37D-01
 TightC=F SS=  1.41D+00  RLast= 4.86D-01 DXNew= 1.4270D+00 1.4567D+00
 Trust test= 9.37D-01 RLast= 4.86D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00305   0.00322   0.00333   0.00335   0.00350
     Eigenvalues ---    0.00420   0.00642   0.00759   0.00871   0.00939
     Eigenvalues ---    0.01063   0.01306   0.01595   0.01643   0.01670
     Eigenvalues ---    0.01785   0.01852   0.01961   0.02021   0.02142
     Eigenvalues ---    0.02282   0.02314   0.02325   0.02335   0.02356
     Eigenvalues ---    0.02362   0.02417   0.02493   0.02538   0.02578
     Eigenvalues ---    0.02591   0.02725   0.02728   0.02736   0.02885
     Eigenvalues ---    0.03492   0.03720   0.03975   0.04017   0.04046
     Eigenvalues ---    0.04306   0.04505   0.04926   0.05026   0.05230
     Eigenvalues ---    0.05285   0.05322   0.05366   0.05412   0.05429
     Eigenvalues ---    0.05482   0.05487   0.05506   0.05528   0.05562
     Eigenvalues ---    0.05904   0.06157   0.06657   0.07675   0.08436
     Eigenvalues ---    0.09126   0.09406   0.09503   0.09622   0.09682
     Eigenvalues ---    0.11759   0.12179   0.12313   0.12618   0.12777
     Eigenvalues ---    0.12834   0.12931   0.12963   0.14527   0.15353
     Eigenvalues ---    0.15849   0.15945   0.15996   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16202   0.18723   0.19920   0.20879
     Eigenvalues ---    0.21679   0.21932   0.22050   0.22328   0.22539
     Eigenvalues ---    0.22696   0.22788   0.22827   0.23294   0.23438
     Eigenvalues ---    0.23856   0.24316   0.24524   0.24776   0.24955
     Eigenvalues ---    0.25288   0.28029   0.28850   0.29001   0.29148
     Eigenvalues ---    0.29511   0.29860   0.32175   0.32468   0.32737
     Eigenvalues ---    0.37095   0.37218   0.37228   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37376   0.43251   0.43508
     Eigenvalues ---    0.43751   0.46509   0.47000   0.47151   0.47661
     Eigenvalues ---    0.47688   0.47688   0.50338   0.50537   0.50640
     Eigenvalues ---    0.50972   0.57172   0.58285   0.58540   0.59722
     Eigenvalues ---    0.59821   0.59892   0.75907   0.774461000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.68573205D-02 EMin= 3.05122119D-03
 Quartic linear search produced a step of  0.48082.
 Iteration  1 RMS(Cart)=  0.08426283 RMS(Int)=  0.01260906
 Iteration  2 RMS(Cart)=  0.02060132 RMS(Int)=  0.00078849
 Iteration  3 RMS(Cart)=  0.00019621 RMS(Int)=  0.00078552
 New curvilinear step failed, DQL= 1.01D-04 SP=-2.22D-03.
 ITry= 1 IFail=1 DXMaxC= 5.31D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07822277 RMS(Int)=  0.01048573
 Iteration  2 RMS(Cart)=  0.01715637 RMS(Int)=  0.00069591
 Iteration  3 RMS(Cart)=  0.00013021 RMS(Int)=  0.00069445
 New curvilinear step failed, DQL= 9.12D-05 SP=-1.55D-03.
 ITry= 2 IFail=1 DXMaxC= 4.96D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07222386 RMS(Int)=  0.00838484
 Iteration  2 RMS(Cart)=  0.01376551 RMS(Int)=  0.00061137
 Iteration  3 RMS(Cart)=  0.00007868 RMS(Int)=  0.00061078
 New curvilinear step failed, DQL= 7.95D-05 SP=-1.01D-03.
 ITry= 3 IFail=1 DXMaxC= 4.60D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06627746 RMS(Int)=  0.00631559
 Iteration  2 RMS(Cart)=  0.01044971 RMS(Int)=  0.00053467
 Iteration  3 RMS(Cart)=  0.00004095 RMS(Int)=  0.00053449
 New curvilinear step failed, DQL= 6.63D-05 SP=-5.48D-04.
 ITry= 4 IFail=1 DXMaxC= 4.24D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06039909 RMS(Int)=  0.00430537
 Iteration  2 RMS(Cart)=  0.00726982 RMS(Int)=  0.00046561
 Iteration  3 RMS(Cart)=  0.00001749 RMS(Int)=  0.00046557
 New curvilinear step failed, DQL= 5.08D-05 SP=-2.53D-04.
 ITry= 5 IFail=1 DXMaxC= 3.88D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05460981 RMS(Int)=  0.00247151
 Iteration  2 RMS(Cart)=  0.00445943 RMS(Int)=  0.00040399
 Iteration  3 RMS(Cart)=  0.00000791 RMS(Int)=  0.00040397
 New curvilinear step failed, DQL= 3.72D-05 SP=-7.50D-05.
 ITry= 6 IFail=1 DXMaxC= 3.52D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04935758 RMS(Int)=  0.00127119
 Iteration  2 RMS(Cart)=  0.00224130 RMS(Int)=  0.00034961
 Iteration  3 RMS(Cart)=  0.00000048 RMS(Int)=  0.00034961
 ITry= 7 IFail=0 DXMaxC= 3.15D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042   0.00012   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066   0.00147   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21174  -0.00006   0.00000   0.00000   0.00000   6.21174
    X8       -8.44797   0.00141   0.00000   0.00000   0.00000  -8.44797
    Y8        1.27809  -0.00087   0.00000   0.00000   0.00000   1.27809
    Z8        1.69548   0.00063   0.00000   0.00000   0.00000   1.69548
   X14       -2.73341   0.00176   0.00000   0.00000   0.00000  -2.73341
   Y14        8.96344   0.00039   0.00000   0.00000   0.00000   8.96344
   Z14        3.83787   0.00088   0.00000   0.00000   0.00000   3.83787
   X21       10.66065  -0.00141   0.00000   0.00000   0.00000  10.66065
   Y21        0.91711   0.00113   0.00000   0.00000   0.00000   0.91711
   Z21        4.16703   0.00074   0.00000   0.00000   0.00000   4.16703
    R1        2.94846  -0.00210  -0.00513  -0.01012  -0.00921   2.93924
    R2        2.07549  -0.00106  -0.00253  -0.00206  -0.00323   2.07226
    R3        2.06423  -0.00018  -0.00288   0.00025  -0.00286   2.06138
    R4        2.07551  -0.00057  -0.00325  -0.00061  -0.00351   2.07200
    R5        2.84782  -0.00205  -0.00204  -0.00706  -0.00498   2.84284
    R6        2.06878   0.00049  -0.00220   0.00279  -0.00108   2.06770
    R7        2.07347   0.00040  -0.00264   0.00256  -0.00161   2.07186
    R8        2.61552   0.00071  -0.00757   0.00210  -0.00682   2.60870
    R9        2.65076  -0.00082  -0.00307  -0.00104  -0.00346   2.64731
   R10        2.64359  -0.00027  -0.00259   0.00123  -0.00221   2.64138
   R11        2.03542  -0.00031  -0.00079  -0.00065  -0.00105   2.03438
   R12        2.59768  -0.00125  -0.00771  -0.00082  -0.00804   2.58964
   R13        1.91402  -0.00004  -0.00203   0.00030  -0.00191   1.91211
   R14        2.53926  -0.00091  -0.00464  -0.00115  -0.00513   2.53413
   R15        2.03660  -0.00028  -0.00068  -0.00045  -0.00086   2.03574
   R16        3.86460  -0.00214  -0.00139  -0.01761  -0.00855   3.85606
   R17        2.95227  -0.00216  -0.00980  -0.00848  -0.01342   2.93885
   R18        2.07405  -0.00094  -0.00275  -0.00184  -0.00338   2.07067
   R19        2.07517  -0.00082  -0.00326  -0.00142  -0.00400   2.07117
   R20        2.07481  -0.00059  -0.00220  -0.00043  -0.00212   2.07269
   R21        2.93410  -0.00333  -0.00986  -0.01348  -0.01526   2.91884
   R22        2.07297   0.00054  -0.00183   0.00325  -0.00051   2.07246
   R23        2.06801   0.00020  -0.00204   0.00184  -0.00129   2.06672
   R24        2.89424  -0.00169  -0.01248  -0.00739  -0.01517   2.87907
   R25        2.07232  -0.00006  -0.00262   0.00106  -0.00219   2.07013
   R26        2.07837   0.00042  -0.00150   0.00308  -0.00027   2.07810
   R27        2.45990  -0.00363  -0.00438  -0.00272  -0.00510   2.45480
   R28        2.47093  -0.00503  -0.00130  -0.00436  -0.00301   2.46791
   R29        4.05495  -0.00769  -0.09994  -0.27707  -0.21051   3.84445
   R30        4.44454  -0.00729  -0.07151  -0.26518  -0.17758   4.26695
   R31        2.96227  -0.00196  -0.01017  -0.00985  -0.01406   2.94821
   R32        2.07554  -0.00087  -0.00326  -0.00152  -0.00386   2.07168
   R33        2.07137  -0.00067  -0.00203  -0.00080  -0.00230   2.06906
   R34        2.07303  -0.00081  -0.00251  -0.00136  -0.00313   2.06990
   R35        2.84737  -0.00180  -0.00381  -0.00802  -0.00699   2.84038
   R36        2.06587   0.00053  -0.00151   0.00301  -0.00030   2.06557
   R37        2.07419   0.00034  -0.00223   0.00251  -0.00122   2.07297
   R38        2.61712   0.00013  -0.00840   0.00057  -0.00808   2.60903
   R39        2.65242  -0.00095  -0.00246  -0.00147  -0.00309   2.64933
   R40        2.65995  -0.00087  -0.00457  -0.00071  -0.00480   2.65516
   R41        2.04710  -0.00049  -0.00162  -0.00101  -0.00202   2.04508
   R42        2.59422  -0.00071  -0.00854  -0.00029  -0.00871   2.58551
   R43        1.91313  -0.00003  -0.00212   0.00028  -0.00200   1.91112
   R44        2.53654  -0.00048  -0.00396  -0.00031  -0.00407   2.53247
   R45        2.03710  -0.00042  -0.00089  -0.00096  -0.00127   2.03583
   R46        3.95274  -0.00116   0.00047  -0.01166  -0.00413   3.94861
   R47        2.95988  -0.00199  -0.01109  -0.00802  -0.01432   2.94556
   R48        2.07145  -0.00092  -0.00273  -0.00178  -0.00329   2.06816
   R49        2.07138  -0.00081  -0.00257  -0.00138  -0.00322   2.06816
   R50        2.07159  -0.00079  -0.00246  -0.00125  -0.00301   2.06858
   R51        2.85532  -0.00188  -0.00674  -0.00656  -0.00922   2.84611
   R52        2.07341   0.00054  -0.00186   0.00322  -0.00057   2.07284
   R53        2.07240   0.00045  -0.00199   0.00285  -0.00085   2.07155
   R54        2.61664   0.00056  -0.00856   0.00215  -0.00752   2.60912
   R55        2.65473  -0.00156  -0.00324  -0.00188  -0.00403   2.65070
   R56        2.65424  -0.00059  -0.00454   0.00062  -0.00411   2.65012
   R57        2.03742  -0.00074  -0.00057  -0.00186  -0.00131   2.03611
   R58        2.59705  -0.00086  -0.00895  -0.00016  -0.00907   2.58798
   R59        1.91548  -0.00022  -0.00227  -0.00014  -0.00233   1.91315
   R60        2.53664  -0.00140  -0.00434  -0.00260  -0.00538   2.53126
   R61        2.03865  -0.00031  -0.00100  -0.00061  -0.00124   2.03741
   R62        3.81937  -0.00127   0.00324  -0.00605   0.00098   3.82035
   R63        1.86051   0.00467   0.01876   0.00793   0.02188   1.88239
   R64        1.89857  -0.00797   0.07344  -0.09198   0.03663   1.93520
   R65        3.83462   0.00215   0.02250   0.02652   0.03326   3.86788
    A1        1.92649  -0.00036   0.00262  -0.00179   0.00186   1.92834
    A2        1.93744  -0.00006  -0.00069   0.00013  -0.00058   1.93686
    A3        1.93677   0.00000  -0.00150   0.00043  -0.00131   1.93546
    A4        1.88879   0.00021  -0.00045   0.00070  -0.00020   1.88860
    A5        1.88333   0.00018  -0.00108   0.00027  -0.00103   1.88230
    A6        1.88929   0.00006   0.00108   0.00031   0.00126   1.89056
    A7        1.94025   0.00063   0.01083   0.00889   0.01381   1.95406
    A8        1.90986   0.00018   0.00173   0.00318   0.00288   1.91274
    A9        1.91084   0.00006   0.00237   0.00359   0.00367   1.91450
   A10        1.90227  -0.00018   0.00287   0.00050   0.00299   1.90526
   A11        1.92195  -0.00008   0.00449   0.00243   0.00531   1.92726
   A12        1.87754  -0.00065  -0.02282  -0.01955  -0.03063   1.84691
   A13        2.28815  -0.00015  -0.00142  -0.00165  -0.00235   2.28580
   A14        2.16528  -0.00025  -0.00035  -0.00089  -0.00074   2.16454
   A15        1.82956   0.00038   0.00167   0.00192   0.00243   1.83199
   A16        1.91416  -0.00048  -0.00301   0.00034  -0.00287   1.91129
   A17        2.23985   0.00055   0.00473   0.00427   0.00642   2.24627
   A18        2.12915  -0.00007  -0.00170  -0.00451  -0.00353   2.12562
   A19        1.90468  -0.00069   0.00049  -0.00390  -0.00107   1.90361
   A20        2.18770   0.00003   0.00093  -0.00009   0.00089   2.18859
   A21        2.19079   0.00066  -0.00142   0.00397   0.00016   2.19095
   A22        1.90452   0.00130  -0.00160   0.00598   0.00072   1.90524
   A23        2.17064  -0.00038  -0.00095  -0.00203  -0.00174   2.16890
   A24        2.20800  -0.00092   0.00253  -0.00404   0.00093   2.20893
   A25        1.87110  -0.00052   0.00240  -0.00378   0.00094   1.87204
   A26        2.14853  -0.00302  -0.00607  -0.01679  -0.01295   2.13557
   A27        2.23794   0.00338   0.00398   0.01832   0.01142   2.24936
   A28        1.94690  -0.00101  -0.00211  -0.00824  -0.00537   1.94152
   A29        1.94414   0.00030   0.00101   0.00286   0.00233   1.94647
   A30        1.93924   0.00081   0.00104   0.00851   0.00440   1.94364
   A31        1.88454   0.00003   0.00096  -0.00343  -0.00035   1.88419
   A32        1.86661   0.00015  -0.00075   0.00041  -0.00079   1.86582
   A33        1.87898  -0.00028  -0.00016  -0.00025  -0.00031   1.87867
   A34        1.98586  -0.00033  -0.00298   0.00495  -0.00100   1.98486
   A35        1.89998   0.00017   0.00708   0.00497   0.00884   1.90881
   A36        1.92651   0.00042   0.00736   0.00383   0.00896   1.93547
   A37        1.86168   0.00077   0.00507   0.01046   0.00920   1.87088
   A38        1.89960  -0.00004   0.00801  -0.00105   0.00749   1.90709
   A39        1.88682  -0.00103  -0.02618  -0.02475  -0.03597   1.85085
   A40        1.99879   0.00027  -0.00381   0.00749  -0.00008   1.99871
   A41        1.94360  -0.00036   0.00871  -0.00194   0.00762   1.95122
   A42        1.90821   0.00033   0.00720   0.00566   0.00930   1.91752
   A43        1.89101   0.00026   0.00598   0.00313   0.00698   1.89800
   A44        1.84202   0.00024   0.00496   0.00537   0.00673   1.84875
   A45        1.87371  -0.00079  -0.02501  -0.02140  -0.03339   1.84032
   A46        2.11868  -0.00121  -0.00619  -0.00347  -0.00702   2.11166
   A47        2.04810   0.00249   0.00357   0.01485   0.00900   2.05710
   A48        2.11530  -0.00127   0.00270  -0.01044  -0.00157   2.11373
   A49        1.94577   0.00314   0.00649   0.01651   0.01269   1.95846
   A50        1.84399   0.00177   0.01604   0.00491   0.01791   1.86190
   A51        1.96470  -0.00065  -0.00158  -0.00442  -0.00337   1.96133
   A52        1.93150   0.00035  -0.00049   0.00357   0.00089   1.93239
   A53        1.94345   0.00030   0.00060   0.00312   0.00188   1.94533
   A54        1.86282   0.00012  -0.00020  -0.00047  -0.00043   1.86239
   A55        1.88421   0.00009   0.00241  -0.00070   0.00218   1.88639
   A56        1.87285  -0.00020  -0.00067  -0.00121  -0.00114   1.87172
   A57        1.97924   0.00145   0.00787   0.00788   0.01077   1.99001
   A58        1.91594  -0.00022   0.00185   0.00291   0.00294   1.91888
   A59        1.91693   0.00019   0.00390   0.00670   0.00622   1.92315
   A60        1.87337  -0.00046   0.00312  -0.00070   0.00274   1.87611
   A61        1.90859  -0.00040   0.00657   0.00340   0.00765   1.91624
   A62        1.86597  -0.00071  -0.02485  -0.02224  -0.03367   1.83229
   A63        2.29202   0.00010  -0.00123   0.00162  -0.00046   2.29155
   A64        2.15475   0.00029  -0.00163  -0.00086  -0.00209   2.15266
   A65        1.83638  -0.00039   0.00285  -0.00071   0.00257   1.83894
   A66        1.90717   0.00092  -0.00427   0.00412  -0.00266   1.90450
   A67        2.22080   0.00007   0.00706   0.00362   0.00853   2.22933
   A68        2.15504  -0.00099  -0.00282  -0.00760  -0.00584   2.14920
   A69        1.90029  -0.00044  -0.00017  -0.00311  -0.00141   1.89888
   A70        2.19159  -0.00017   0.00154  -0.00092   0.00117   2.19276
   A71        2.19129   0.00061  -0.00137   0.00405   0.00025   2.19154
   A72        1.91224   0.00128  -0.00250   0.00612  -0.00001   1.91224
   A73        2.16732  -0.00047  -0.00092  -0.00281  -0.00207   2.16524
   A74        2.20362  -0.00081   0.00343  -0.00329   0.00208   2.20570
   A75        1.86848  -0.00137   0.00402  -0.00651   0.00137   1.86984
   A76        2.16651   0.00184   0.00029   0.01241   0.00548   2.17199
   A77        2.24616  -0.00052  -0.00450  -0.00731  -0.00768   2.23848
   A78        1.95719  -0.00026  -0.00126  -0.00163  -0.00199   1.95520
   A79        1.93838   0.00034  -0.00042   0.00337   0.00099   1.93937
   A80        1.93155   0.00041  -0.00047   0.00374   0.00106   1.93261
   A81        1.88068  -0.00010   0.00154  -0.00185   0.00076   1.88144
   A82        1.87672  -0.00015   0.00076  -0.00244  -0.00028   1.87644
   A83        1.87604  -0.00026  -0.00003  -0.00149  -0.00053   1.87551
   A84        1.97214   0.00136   0.00440   0.01205   0.00937   1.98151
   A85        1.90422  -0.00007   0.00357   0.00361   0.00472   1.90893
   A86        1.91390   0.00010   0.00402   0.00390   0.00530   1.91921
   A87        1.90056  -0.00038   0.00586   0.00062   0.00587   1.90643
   A88        1.90149  -0.00036   0.00586   0.00093   0.00597   1.90746
   A89        1.86868  -0.00077  -0.02505  -0.02311  -0.03418   1.83450
   A90        2.30064   0.00013  -0.00184   0.00206  -0.00073   2.29991
   A91        2.15414   0.00081  -0.00177   0.00190  -0.00128   2.15286
   A92        1.82839  -0.00094   0.00361  -0.00399   0.00196   1.83036
   A93        1.91453   0.00087  -0.00485   0.00470  -0.00298   1.91156
   A94        2.24498  -0.00014   0.00648   0.00226   0.00739   2.25237
   A95        2.12366  -0.00073  -0.00164  -0.00696  -0.00442   2.11924
   A96        1.90530   0.00023  -0.00073   0.00072  -0.00039   1.90491
   A97        2.19380  -0.00060   0.00185  -0.00337   0.00048   2.19428
   A98        2.18409   0.00037  -0.00113   0.00266  -0.00009   2.18400
   A99        1.90810   0.00106  -0.00201   0.00384  -0.00038   1.90771
   A100       2.17125  -0.00024  -0.00138  -0.00083  -0.00175   2.16950
   A101       2.20379  -0.00081   0.00338  -0.00297   0.00214   2.20594
   A102       1.86841  -0.00122   0.00396  -0.00524   0.00177   1.87018
   A103       2.12224   0.00171   0.00063   0.01213   0.00583   2.12807
   A104       2.25017  -0.00023  -0.00286  -0.00044  -0.00340   2.24677
   A105       1.69631   0.00684   0.04358   0.08777   0.07615   1.77246
   A106       1.97802   0.00089   0.01443   0.02970   0.02579   2.00382
   A107       1.86068   0.00009  -0.00195   0.02164   0.00494   1.86562
   A108       2.41338  -0.00698  -0.03617  -0.06308  -0.06174   2.35163
   A109       2.51642  -0.00316  -0.03038  -0.02887  -0.04341   2.47302
   A110       1.90815   0.00249   0.01244   0.04072   0.02874   1.93689
   A111       1.85503  -0.00090  -0.00231  -0.00893  -0.00572   1.84931
   A112       1.87809  -0.00242  -0.01103  -0.03461  -0.02456   1.85353
   A113       1.77148  -0.00121  -0.00125  -0.01028  -0.00543   1.76605
   A114       1.69542   0.00004  -0.00486  -0.00226  -0.00539   1.69003
   A115       2.31878   0.00281   0.01084   0.02995   0.02245   2.34123
    D1        3.13270  -0.00007  -0.00116  -0.00456  -0.00298   3.12972
    D2        1.03064  -0.00037  -0.01249  -0.01294  -0.01763   1.01301
    D3       -1.02311   0.00028   0.01283   0.00677   0.01558  -1.00753
    D4        1.03837  -0.00006  -0.00187  -0.00435  -0.00358   1.03479
    D5       -1.06369  -0.00035  -0.01320  -0.01273  -0.01823  -1.08192
    D6       -3.11745   0.00030   0.01212   0.00698   0.01498  -3.10246
    D7       -1.06342  -0.00009  -0.00176  -0.00511  -0.00391  -1.06733
    D8        3.11771  -0.00038  -0.01309  -0.01350  -0.01856   3.09915
    D9        1.06395   0.00026   0.01223   0.00622   0.01465   1.07860
   D10       -1.35249   0.00032   0.00417   0.00890   0.00779  -1.34470
   D11        1.76439  -0.00084  -0.00702  -0.03011  -0.01899   1.74539
   D12        0.75404   0.00082   0.01471   0.01879   0.02228   0.77632
   D13       -2.41226  -0.00034   0.00353  -0.02022  -0.00451  -2.41677
   D14        2.80980  -0.00012  -0.00867  -0.00322  -0.01001   2.79980
   D15       -0.35650  -0.00129  -0.01985  -0.04223  -0.03680  -0.39330
   D16        3.08613  -0.00128  -0.01051  -0.02087  -0.01893   3.06720
   D17       -0.04910  -0.00121  -0.01303  -0.03886  -0.02863  -0.07773
   D18       -0.03428  -0.00027  -0.00092   0.01258   0.00407  -0.03022
   D19        3.11367  -0.00021  -0.00344  -0.00541  -0.00563   3.10804
   D20       -3.10307   0.00122   0.00829   0.02354   0.01781  -3.08526
   D21        0.04361   0.00088   0.01019   0.02741   0.02122   0.06483
   D22        0.01926   0.00031  -0.00043  -0.00690  -0.00317   0.01609
   D23       -3.11725  -0.00004   0.00147  -0.00303   0.00024  -3.11701
   D24        0.03725   0.00012   0.00205  -0.01400  -0.00348   0.03377
   D25       -2.88077   0.00028  -0.00002  -0.00729  -0.00287  -2.88364
   D26       -3.11023   0.00006   0.00444   0.00268   0.00546  -3.10477
   D27        0.25494   0.00022   0.00236   0.00939   0.00608   0.26102
   D28        0.00324  -0.00023   0.00178  -0.00150   0.00119   0.00443
   D29       -3.13020  -0.00024   0.00490   0.00977   0.00875  -3.12145
   D30        3.13974   0.00011  -0.00012  -0.00539  -0.00222   3.13752
   D31        0.00630   0.00010   0.00300   0.00588   0.00533   0.01163
   D32       -0.02438   0.00005  -0.00234   0.00930   0.00134  -0.02304
   D33        2.87853  -0.00125  -0.00187  -0.00405  -0.00361   2.87492
   D34        3.10885   0.00007  -0.00554  -0.00226  -0.00645   3.10239
   D35       -0.27143  -0.00123  -0.00508  -0.01562  -0.01140  -0.28284
   D36        1.06921  -0.00105  -0.00774  -0.02464  -0.01773   1.05148
   D37        2.96844  -0.00179  -0.00493  -0.02315  -0.01436   2.95407
   D38       -0.75376  -0.00107  -0.00276  -0.02371  -0.01208  -0.76584
   D39       -1.79940  -0.00007  -0.00961  -0.01201  -0.01449  -1.81389
   D40        0.09982  -0.00080  -0.00681  -0.01052  -0.01112   0.08870
   D41        2.66081  -0.00008  -0.00463  -0.01109  -0.00884   2.65198
   D42        0.02676  -0.00046   0.00168  -0.00840  -0.00142   0.02533
   D43        2.10018   0.00042   0.01106   0.01137   0.01578   2.11596
   D44       -2.11466  -0.00048  -0.01214  -0.01352  -0.01747  -2.13213
   D45       -2.08044  -0.00002   0.00120  -0.00030   0.00112  -2.07933
   D46       -0.00701   0.00086   0.01058   0.01947   0.01831   0.01130
   D47        2.06133  -0.00004  -0.01262  -0.00543  -0.01493   2.04640
   D48        2.10785  -0.00040   0.00002  -0.00766  -0.00307   2.10478
   D49       -2.10191   0.00048   0.00940   0.01211   0.01413  -2.08778
   D50       -0.03357  -0.00043  -0.01380  -0.01278  -0.01911  -0.05268
   D51       -1.02931  -0.00056  -0.01622  -0.05162  -0.03719  -1.06651
   D52        1.12374  -0.00029  -0.00422  -0.04323  -0.02164   1.10210
   D53       -3.09180  -0.00127  -0.02516  -0.06726  -0.05238   3.13900
   D54       -3.12449  -0.00109  -0.02670  -0.06793  -0.05400   3.10469
   D55       -0.97144  -0.00083  -0.01470  -0.05953  -0.03845  -1.00989
   D56        1.09620  -0.00181  -0.03564  -0.08357  -0.06919   1.02701
   D57        1.12680  -0.00028  -0.00284  -0.04397  -0.02049   1.10631
   D58       -3.00333  -0.00001   0.00917  -0.03558  -0.00494  -3.00827
   D59       -0.93569  -0.00100  -0.01177  -0.05961  -0.03568  -0.97137
   D60       -0.47275  -0.00069  -0.00707  -0.02513  -0.01710  -0.48985
   D61        2.71868  -0.00097  -0.00901  -0.04606  -0.02754   2.69114
   D62       -2.65379  -0.00061  -0.02042  -0.03046  -0.03269  -2.68648
   D63        0.53764  -0.00089  -0.02236  -0.05139  -0.04313   0.49451
   D64        1.62689   0.00005   0.00309  -0.00995  -0.00081   1.62608
   D65       -1.46487  -0.00023   0.00114  -0.03088  -0.01125  -1.47611
   D66        2.95089   0.00226   0.01955   0.06313   0.04626   2.99716
   D67       -0.24245   0.00265   0.02158   0.08559   0.05733  -0.18511
   D68       -2.94077  -0.00223  -0.01201  -0.05078  -0.03207  -2.97284
   D69        0.25055  -0.00251  -0.01366  -0.07187  -0.04236   0.20819
   D70       -0.01061  -0.00302  -0.03942  -0.13577  -0.09160  -0.10220
   D71       -0.09698   0.00176   0.01516   0.07445   0.04406  -0.05292
   D72       -0.00327   0.00007  -0.00088  -0.00402  -0.00254  -0.00581
   D73        2.09186   0.00029   0.00945   0.00238   0.01039   2.10225
   D74       -2.14446  -0.00058  -0.01744  -0.01899  -0.02513  -2.16958
   D75       -2.08614   0.00011   0.00078  -0.00294  -0.00037  -2.08651
   D76        0.00899   0.00033   0.01111   0.00346   0.01256   0.02155
   D77        2.05586  -0.00054  -0.01578  -0.01791  -0.02295   2.03290
   D78        2.11550  -0.00006   0.00156  -0.00582  -0.00075   2.11474
   D79       -2.07256   0.00016   0.01188   0.00059   0.01217  -2.06039
   D80       -0.02569  -0.00071  -0.01500  -0.02079  -0.02334  -0.04903
   D81        2.34387  -0.00134  -0.01212  -0.05561  -0.03431   2.30956
   D82       -0.80960  -0.00107  -0.01352  -0.04759  -0.03252  -0.84211
   D83        0.22471  -0.00166  -0.02136  -0.06374  -0.04689   0.17782
   D84       -2.92877  -0.00139  -0.02276  -0.05572  -0.04509  -2.97386
   D85       -1.79352  -0.00037   0.00282  -0.03891  -0.01261  -1.80613
   D86        1.33619  -0.00011   0.00142  -0.03088  -0.01082   1.32538
   D87       -3.13449   0.00050   0.00317   0.00877   0.00659  -3.12790
   D88       -0.01299   0.00043   0.00169   0.01660   0.00831  -0.00468
   D89        0.01737   0.00026   0.00439   0.00184   0.00506   0.02243
   D90        3.13888   0.00019   0.00292   0.00967   0.00678  -3.13753
   D91       -3.14075  -0.00025  -0.00177  -0.00482  -0.00368   3.13876
   D92        0.00637  -0.00032  -0.00175  -0.00911  -0.00539   0.00098
   D93       -0.00840  -0.00004  -0.00287   0.00143  -0.00229  -0.01069
   D94        3.13871  -0.00011  -0.00285  -0.00285  -0.00400   3.13471
   D95       -0.02024  -0.00037  -0.00439  -0.00438  -0.00608  -0.02632
   D96        3.05788  -0.00119  -0.00760  -0.02670  -0.01827   3.03961
   D97        3.14052  -0.00032  -0.00310  -0.01200  -0.00790   3.13262
   D98       -0.06454  -0.00114  -0.00631  -0.03433  -0.02009  -0.08463
   D99       -0.00407  -0.00020   0.00021  -0.00430  -0.00150  -0.00557
   D100       3.13490   0.00017   0.00131   0.00282   0.00239   3.13728
   D101       3.13200  -0.00013   0.00021  -0.00003   0.00022   3.13222
   D102      -0.01222   0.00024   0.00131   0.00708   0.00410  -0.00812
   D103       0.01471   0.00034   0.00254   0.00526   0.00461   0.01932
   D104      -3.05956   0.00110   0.00571   0.02798   0.01675  -3.04281
   D105      -3.12419  -0.00004   0.00142  -0.00204   0.00062  -3.12357
   D106       0.08472   0.00072   0.00460   0.02068   0.01277   0.09749
   D107      -1.23528   0.00115   0.00990   0.03075   0.02218  -1.21309
   D108       3.09313   0.00181   0.00860   0.03078   0.02073   3.11386
   D109       0.71130  -0.00080  -0.00070   0.00303   0.00061   0.71191
   D110       1.82855   0.00014   0.00631   0.00368   0.00784   1.83639
   D111      -0.12623   0.00081   0.00501   0.00371   0.00639  -0.11985
   D112      -2.50806  -0.00180  -0.00429  -0.02404  -0.01373  -2.52179
   D113      -0.00726  -0.00008  -0.00076  -0.00180  -0.00151  -0.00876
   D114      -2.12403  -0.00045  -0.01344  -0.01313  -0.01878  -2.14281
   D115       2.11761   0.00046   0.01242   0.01042   0.01666   2.13427
   D116       2.09809  -0.00015   0.00006  -0.00294  -0.00122   2.09688
   D117      -0.01868  -0.00053  -0.01262  -0.01427  -0.01849  -0.03717
   D118      -2.06022   0.00038   0.01323   0.00929   0.01695  -2.04328
   D119      -2.10281   0.00001  -0.00056  -0.00018  -0.00054  -2.10335
   D120       2.06360  -0.00036  -0.01324  -0.01150  -0.01781   2.04579
   D121       0.02206   0.00054   0.01262   0.01205   0.01762   0.03968
   D122      -0.53648   0.00030   0.00125   0.01002   0.00527  -0.53121
   D123       2.61264   0.00049   0.00511   0.01523   0.01126   2.62389
   D124       1.58236   0.00084   0.01258   0.02300   0.02186   1.60423
   D125      -1.55171   0.00104   0.01644   0.02821   0.02785  -1.52386
   D126      -2.66832  -0.00048  -0.01078  -0.00372  -0.01237  -2.68070
   D127       0.48079  -0.00028  -0.00691   0.00149  -0.00639   0.47440
   D128      -3.13880   0.00036   0.00086   0.00579   0.00330  -3.13549
   D129       0.00793   0.00018   0.00281   0.00569   0.00513   0.01306
   D130      -0.00370   0.00020  -0.00248   0.00131  -0.00188  -0.00558
   D131      -3.14016   0.00002  -0.00052   0.00121  -0.00005  -3.14021
   D132      -3.13942  -0.00042  -0.00010  -0.00682  -0.00292   3.14085
   D133       0.00254  -0.00013  -0.00065  -0.00345  -0.00206   0.00048
   D134       0.00798  -0.00027   0.00288  -0.00282   0.00171   0.00968
   D135      -3.13326   0.00001   0.00233   0.00055   0.00256  -3.13069
   D136      -0.00194  -0.00005   0.00119   0.00069   0.00140  -0.00054
   D137      -2.86057  -0.00079  -0.00383  -0.01974  -0.01187  -2.87244
   D138       3.13494   0.00011  -0.00060   0.00081  -0.00022   3.13472
   D139       0.27631  -0.00063  -0.00562  -0.01962  -0.01350   0.26281
   D140      -0.00957   0.00024  -0.00225   0.00334  -0.00088  -0.01046
   D141      -3.14153   0.00018  -0.00153  -0.00038  -0.00161   3.14005
   D142       3.13166  -0.00005  -0.00170  -0.00001  -0.00173   3.12993
   D143      -0.00029  -0.00010  -0.00098  -0.00373  -0.00246  -0.00275
   D144       0.00702  -0.00012   0.00068  -0.00247  -0.00029   0.00673
   D145       2.83795   0.00109   0.00713   0.02259   0.01629   2.85424
   D146       3.13874  -0.00006  -0.00010   0.00136   0.00043   3.13917
   D147      -0.31351   0.00115   0.00636   0.02642   0.01701  -0.29650
   D148      -0.98811  -0.00103  -0.00717  -0.02238  -0.01610  -1.00421
   D149       1.00659   0.00089   0.00519   0.01503   0.01124   1.01782
   D150       2.94756   0.00128   0.00297   0.01795   0.01030   2.95786
   D151       2.50371  -0.00189  -0.01483  -0.04758  -0.03390   2.46981
   D152      -1.78477   0.00004  -0.00247  -0.01017  -0.00656  -1.79133
   D153       0.15620   0.00043  -0.00469  -0.00725  -0.00749   0.14871
   D154      -0.08473  -0.00190  -0.02135  -0.08644  -0.05787  -0.14261
   D155       1.86313   0.00198   0.00047  -0.00775  -0.00011   1.86301
   D156       0.14581   0.00259   0.03450   0.12407   0.08615   0.23196
   D157      -1.89649  -0.00113   0.00338   0.05048   0.02282  -1.87367
   D158      -0.24938  -0.00303  -0.01730  -0.03433  -0.03099  -0.28037
   D159      -2.22051  -0.00510  -0.02580  -0.06819  -0.05338  -2.27389
   D160       2.09094  -0.00486  -0.02464  -0.06660  -0.05151   2.03943
   D161       1.59578   0.00541   0.03778   0.09280   0.07473   1.67051
   D162      -0.37535   0.00335   0.02929   0.05894   0.05235  -0.32300
   D163      -2.34709   0.00359   0.03044   0.06053   0.05422  -2.29287
         Item               Value     Threshold  Converged?
 Maximum Force            0.007954     0.000450     NO 
 RMS     Force            0.001484     0.000300     NO 
 Maximum Displacement     0.314948     0.001800     NO 
 RMS     Displacement     0.049382     0.001200     NO 
 Predicted change in Energy=-6.159158D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.922044   -2.039312    3.335632
      2          6           0       -2.528942   -3.185085    2.359988
      3          6           0       -1.311525   -2.838739    1.546930
      4          6           0       -1.160794   -2.016686    0.448207
      5          7           0       -0.019192   -3.294680    1.837618
      6          6           0        0.862439   -2.738483    0.948059
      7          7           0        0.191701   -1.941570    0.103474
      8          6           0       -4.412601    0.593978    1.023289
      9          6           0       -5.326269    0.737444   -0.226986
     10          6           0       -5.085773   -0.347075   -1.300169
     11          6           0       -3.678409   -0.358087   -1.883590
     12          8           0       -2.966674    0.727446   -1.933793
     13          8           0       -3.228856   -1.482849   -2.371804
     14          6           0       -1.491316    4.717454    2.220260
     15          6           0       -1.600533    4.233932    0.740979
     16          6           0       -0.572892    3.207000    0.355531
     17          6           0       -0.693434    2.000805   -0.305326
     18          7           0        0.794997    3.345103    0.629966
     19          6           0        1.453317    2.243693    0.155142
     20          7           0        0.573657    1.401832   -0.404682
     21          6           0        5.714850    0.659257    2.217855
     22          6           0        6.111418   -0.039880    0.882355
     23          6           0        4.949092   -0.258678   -0.050086
     24          6           0        3.607328   -0.479950    0.188680
     25          7           0        5.075608   -0.286580   -1.446782
     26          6           0        3.844178   -0.504526   -2.005001
     27          7           0        2.932866   -0.631254   -1.031521
     28          1           0       -3.817766   -2.311789    3.906551
     29          1           0       -3.132126   -1.117721    2.791156
     30          1           0       -2.115120   -1.840726    4.050930
     31          1           0       -3.364050   -3.394742    1.684809
     32          1           0       -2.361575   -4.109925    2.924535
     33          1           0       -1.917554   -1.488701   -0.106317
     34          1           0        0.222126   -3.937844    2.580544
     35          1           0        1.921106   -2.937563    0.938371
     36          1           0       -3.724353   -0.252016    0.917053
     37          1           0       -5.000418    0.438891    1.935249
     38          1           0       -3.796824    1.489201    1.172984
     39          1           0       -6.376588    0.662832    0.079628
     40          1           0       -5.213430    1.725909   -0.681186
     41          1           0       -5.319204   -1.349454   -0.924943
     42          1           0       -5.763907   -0.187661   -2.151065
     43          1           0       -0.675356    4.224249    2.761369
     44          1           0       -2.412319    4.495709    2.769251
     45          1           0       -1.331855    5.799623    2.277382
     46          1           0       -2.585905    3.795244    0.563908
     47          1           0       -1.544393    5.090248    0.057674
     48          1           0       -1.596324    1.541860   -0.686551
     49          1           0        1.224705    4.128221    1.104152
     50          1           0        2.517827    2.097178    0.232353
     51          1           0        4.645546    0.888692    2.259240
     52          1           0        5.955314    0.028795    3.079515
     53          1           0        6.258809    1.601512    2.338347
     54          1           0        6.584067   -1.004790    1.103140
     55          1           0        6.882868    0.545211    0.368328
     56          1           0        3.085304   -0.534767    1.129642
     57          1           0        5.937127   -0.166542   -1.964784
     58          1           0        3.660627   -0.569418   -3.065428
     59          8           0       -0.405201   -0.404043   -2.718450
     60          1           0       -1.031431   -1.175345   -2.790392
     61          1           0       -1.048994    0.363887   -2.507458
     62         29           0        0.918756   -0.515001   -1.161469
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1730928      0.0953204      0.0838697
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3231.3352204368 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20479 LenP2D=   77408.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.45D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984   -0.005728   -0.000151   -0.000346 Ang=  -0.66 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7550 S= 0.5025
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did    15 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1493.91774439     A.U. after   27 cycles
            NFock= 27  Conv=0.95D-08     -V/T= 2.0540
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7545 S= 0.5023
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7545,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20479 LenP2D=   77408.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000060894    0.001934796    0.001335245
      3        6          -0.003471393   -0.004919938    0.001521187
      4        6          -0.000383327    0.005023461   -0.001604346
      5        7           0.000556530   -0.000216638    0.002077077
      6        6           0.000043865   -0.000218567    0.001151697
      7        7           0.004846888   -0.001120340   -0.007013770
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.002014680   -0.002866267    0.000224065
     10        6          -0.001795458    0.002902875   -0.002412233
     11        6           0.000819582   -0.005326749   -0.006784965
     12        8           0.008530697   -0.001801036    0.003149240
     13        8           0.007201762    0.004698475    0.005108135
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000096430   -0.000860027    0.000525328
     16        6          -0.001945875    0.005659968    0.000000241
     17        6           0.000003315   -0.003144959    0.003499075
     18        7           0.000414525    0.001532849    0.000823243
     19        6           0.001429740   -0.000430303    0.000657716
     20        7           0.001606931   -0.004268180   -0.007532027
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000273724   -0.000152306    0.000251967
     23        6           0.006618113    0.000274917    0.000820934
     24        6          -0.002905838   -0.000724545    0.000026875
     25        7           0.000857460   -0.000131641    0.000305313
     26        6          -0.000490023   -0.002416623   -0.001463548
     27        7          -0.006695937    0.003000885    0.002001711
     28        1          -0.000070688   -0.000364926   -0.000329749
     29        1          -0.000001525    0.000959663   -0.000412121
     30        1           0.000464027    0.000355496    0.000515829
     31        1          -0.000885386    0.000803340   -0.001436494
     32        1           0.001192513   -0.001007867    0.001002144
     33        1          -0.000197640   -0.000771434   -0.000415149
     34        1          -0.000330246   -0.000780966    0.000541479
     35        1           0.000153089    0.000052917   -0.000591206
     36        1          -0.000379167   -0.000630189   -0.000136856
     37        1          -0.000044165   -0.000481182    0.000560246
     38        1           0.000293820    0.000169841    0.000367242
     39        1          -0.001320644    0.000149968    0.000287963
     40        1           0.002460413    0.000622001   -0.000770325
     41        1           0.001299924   -0.000880449    0.001658328
     42        1          -0.001211283    0.000984401   -0.000261090
     43        1           0.000472201   -0.000180311    0.000190578
     44        1          -0.000122803    0.000208870    0.000224809
     45        1           0.000473771    0.000181344    0.000284820
     46        1          -0.000730068   -0.001335591   -0.000446253
     47        1           0.001686493    0.001379339   -0.000262142
     48        1          -0.000095527    0.000567588   -0.001093438
     49        1          -0.000044401    0.001102280    0.000172725
     50        1           0.000040204   -0.000294593   -0.000343495
     51        1          -0.000230119    0.000178597    0.000232939
     52        1          -0.000286813    0.000047619    0.000438511
     53        1          -0.000145767    0.000345017    0.000312728
     54        1          -0.000312203   -0.001668784    0.000251039
     55        1           0.000115251    0.001611596   -0.001012452
     56        1           0.000365115    0.000364670   -0.000086092
     57        1           0.001050734    0.000240971    0.000121069
     58        1          -0.000674004    0.000485940   -0.000108723
     59        8          -0.021642719    0.010721165    0.021386826
     60        1           0.000973198    0.001455706   -0.006285242
     61        1           0.005453206   -0.013091165   -0.011966637
     62       29          -0.000804303    0.002334618   -0.000146506
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.021642719 RMS     0.003430636

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.020825659 RMS     0.001693591
 Search for a local minimum.
 Step number   6 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    5    6
 DE= -6.51D-03 DEPred=-6.16D-03 R= 1.06D+00
 TightC=F SS=  1.41D+00  RLast= 4.45D-01 DXNew= 2.4000D+00 1.3340D+00
 Trust test= 1.06D+00 RLast= 4.45D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00305   0.00322   0.00333   0.00344   0.00350
     Eigenvalues ---    0.00445   0.00702   0.00749   0.00858   0.00919
     Eigenvalues ---    0.01054   0.01316   0.01462   0.01643   0.01672
     Eigenvalues ---    0.01678   0.01775   0.01966   0.01988   0.02147
     Eigenvalues ---    0.02282   0.02313   0.02326   0.02337   0.02358
     Eigenvalues ---    0.02365   0.02416   0.02492   0.02538   0.02569
     Eigenvalues ---    0.02590   0.02725   0.02729   0.02736   0.02855
     Eigenvalues ---    0.03418   0.03642   0.03886   0.03925   0.03950
     Eigenvalues ---    0.04160   0.04650   0.04881   0.04962   0.05217
     Eigenvalues ---    0.05293   0.05332   0.05374   0.05402   0.05462
     Eigenvalues ---    0.05480   0.05488   0.05503   0.05521   0.05557
     Eigenvalues ---    0.05908   0.06062   0.06627   0.07993   0.08507
     Eigenvalues ---    0.09328   0.09632   0.09724   0.09766   0.09772
     Eigenvalues ---    0.11845   0.12186   0.12374   0.12633   0.12852
     Eigenvalues ---    0.12890   0.13036   0.13046   0.14609   0.15338
     Eigenvalues ---    0.15885   0.15955   0.15994   0.15997   0.15997
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16006   0.16202   0.18930   0.19988   0.20952
     Eigenvalues ---    0.21720   0.21823   0.21992   0.22294   0.22555
     Eigenvalues ---    0.22703   0.22778   0.22877   0.23299   0.23450
     Eigenvalues ---    0.24041   0.24266   0.24551   0.24734   0.24957
     Eigenvalues ---    0.25423   0.28048   0.28846   0.29002   0.29146
     Eigenvalues ---    0.29502   0.30305   0.32189   0.32492   0.32799
     Eigenvalues ---    0.37161   0.37210   0.37228   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37234   0.37649   0.43145   0.43252
     Eigenvalues ---    0.43685   0.44578   0.46940   0.47110   0.47589
     Eigenvalues ---    0.47688   0.47689   0.48404   0.50477   0.50572
     Eigenvalues ---    0.50971   0.58193   0.58420   0.58864   0.59716
     Eigenvalues ---    0.59815   0.60150   0.75891   0.774841000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-9.32024508D-03 EMin= 3.05122113D-03
 Quartic linear search produced a step of  0.89937.
 Iteration  1 RMS(Cart)=  0.06775672 RMS(Int)=  0.01337311
 Iteration  2 RMS(Cart)=  0.02104307 RMS(Int)=  0.00080127
 Iteration  3 RMS(Cart)=  0.00019351 RMS(Int)=  0.00079713
 New curvilinear step failed, DQL= 6.84D-05 SP=-1.95D-03.
 ITry= 1 IFail=1 DXMaxC= 4.41D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06484681 RMS(Int)=  0.01186219
 Iteration  2 RMS(Cart)=  0.01869744 RMS(Int)=  0.00074734
 Iteration  3 RMS(Cart)=  0.00015015 RMS(Int)=  0.00074474
 New curvilinear step failed, DQL= 6.67D-05 SP=-1.63D-03.
 ITry= 2 IFail=1 DXMaxC= 4.21D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06201674 RMS(Int)=  0.01035806
 Iteration  2 RMS(Cart)=  0.01636385 RMS(Int)=  0.00069678
 Iteration  3 RMS(Cart)=  0.00011235 RMS(Int)=  0.00069527
 New curvilinear step failed, DQL= 6.48D-05 SP=-1.29D-03.
 ITry= 3 IFail=1 DXMaxC= 4.00D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05927773 RMS(Int)=  0.00886207
 Iteration  2 RMS(Cart)=  0.01404711 RMS(Int)=  0.00064945
 Iteration  3 RMS(Cart)=  0.00008015 RMS(Int)=  0.00064866
 New curvilinear step failed, DQL= 6.22D-05 SP=-9.68D-04.
 ITry= 4 IFail=1 DXMaxC= 3.80D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05664200 RMS(Int)=  0.00737685
 Iteration  2 RMS(Cart)=  0.01175761 RMS(Int)=  0.00060521
 Iteration  3 RMS(Cart)=  0.00005366 RMS(Int)=  0.00060484
 New curvilinear step failed, DQL= 5.75D-05 SP=-7.06D-04.
 ITry= 5 IFail=1 DXMaxC= 3.59D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05412624 RMS(Int)=  0.00590689
 Iteration  2 RMS(Cart)=  0.00949580 RMS(Int)=  0.00056390
 Iteration  3 RMS(Cart)=  0.00003243 RMS(Int)=  0.00056377
 New curvilinear step failed, DQL= 5.25D-05 SP=-4.37D-04.
 ITry= 6 IFail=1 DXMaxC= 3.39D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05174671 RMS(Int)=  0.00446389
 Iteration  2 RMS(Cart)=  0.00729555 RMS(Int)=  0.00052539
 Iteration  3 RMS(Cart)=  0.00001698 RMS(Int)=  0.00052535
 New curvilinear step failed, DQL= 4.70D-05 SP=-2.35D-04.
 ITry= 7 IFail=1 DXMaxC= 3.18D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04952314 RMS(Int)=  0.00308027
 Iteration  2 RMS(Cart)=  0.00522406 RMS(Int)=  0.00048952
 Iteration  3 RMS(Cart)=  0.00000776 RMS(Int)=  0.00048951
 New curvilinear step failed, DQL= 4.19D-05 SP=-9.03D-05.
 ITry= 8 IFail=1 DXMaxC= 2.98D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04749295 RMS(Int)=  0.00189218
 Iteration  2 RMS(Cart)=  0.00347737 RMS(Int)=  0.00045616
 Iteration  3 RMS(Cart)=  0.00000363 RMS(Int)=  0.00045616
 Iteration  4 RMS(Cart)=  0.00000487 RMS(Int)=  0.00045616
 New curvilinear step failed, DQL= 1.16D-08 SP=-9.93D-02.
 ITry= 9 IFail=1 DXMaxC= 2.86D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04585677 RMS(Int)=  0.00112462
 Iteration  2 RMS(Cart)=  0.00195952 RMS(Int)=  0.00042521
 New curvilinear step failed, DQL= 4.84D-05 SP=-1.94D-03.
 ITry=10 IFail=1 DXMaxC= 2.81D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01495400 RMS(Int)=  0.03386147 XScale=  4.99919152
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01495192 RMS(Int)=  0.02539830 XScale=  2.49926204
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01494609 RMS(Int)=  0.01694705 XScale=  1.66596842
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01493985 RMS(Int)=  0.00853130 XScale=  1.24924205
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01496303 RMS(Int)=  0.00111400 XScale=  0.99891566
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00299261 RMS(Int)=  0.00684807 XScale=  1.18966446
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00299386 RMS(Int)=  0.00517050 XScale=  1.13550711
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00299642 RMS(Int)=  0.00350691 XScale=  1.08607185
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00300257 RMS(Int)=  0.00189646 XScale=  1.04079402
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00302576 RMS(Int)=  0.00081570 XScale=  0.99928536
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00029841 RMS(Int)=  0.00079708 XScale=  0.99969591
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000574 RMS(Int)=  0.00079693 XScale=  0.99974006
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00000572 RMS(Int)=  0.00079679 XScale=  0.99978393
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00000569 RMS(Int)=  0.00079667 XScale=  0.99982736
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00000565 RMS(Int)=  0.00079657 XScale=  0.99987002
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00000562 RMS(Int)=  0.00079650 XScale=  0.99991084
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00000078 RMS(Int)=  0.00079651 XScale=  0.99990839
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000002 RMS(Int)=  0.00079651 XScale=  0.99990827
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001511 RMS(Int)=  0.00002090 XScale=  5.05208414
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001508 RMS(Int)=  0.00001590 XScale=  2.52686690
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001505 RMS(Int)=  0.00001102 XScale=  1.68515675
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001501 RMS(Int)=  0.00000653 XScale=  1.26432335
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001493 RMS(Int)=  0.00000404 XScale=  1.01182430
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000058 RMS(Int)=  0.00000403 XScale=  1.01193758
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042  -0.00060   0.00000   0.00000  -0.00001  -5.82042
    Y1       -3.67066   0.00089   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21174   0.00022   0.00000   0.00000   0.00001   6.21175
    X8       -8.44797  -0.00046   0.00000   0.00000   0.00002  -8.44795
    Y8        1.27809  -0.00154   0.00000   0.00000   0.00000   1.27809
    Z8        1.69548  -0.00041   0.00000   0.00000  -0.00001   1.69547
   X14       -2.73341   0.00164   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96344   0.00049   0.00000   0.00000   0.00000   8.96345
   Z14        3.83787  -0.00044   0.00000   0.00000   0.00001   3.83787
   X21       10.66065  -0.00070   0.00000   0.00000   0.00000  10.66065
   Y21        0.91711   0.00042   0.00000   0.00000   0.00000   0.91710
   Z21        4.16703  -0.00026   0.00000   0.00000  -0.00001   4.16702
    R1        2.93924  -0.00047  -0.00829  -0.00075  -0.00901   2.93024
    R2        2.07226  -0.00003  -0.00291   0.00083  -0.00208   2.07018
    R3        2.06138   0.00102  -0.00257   0.00326   0.00069   2.06207
    R4        2.07200   0.00074  -0.00316   0.00277  -0.00039   2.07161
    R5        2.84284  -0.00122  -0.00448  -0.00149  -0.00607   2.83677
    R6        2.06770   0.00142  -0.00097   0.00389   0.00291   2.07061
    R7        2.07186   0.00153  -0.00145   0.00433   0.00288   2.07474
    R8        2.60870   0.00393  -0.00613   0.00785   0.00158   2.61028
    R9        2.64731   0.00133  -0.00311   0.00396   0.00094   2.64825
   R10        2.64138   0.00141  -0.00199   0.00422   0.00208   2.64346
   R11        2.03438  -0.00003  -0.00094   0.00008  -0.00087   2.03351
   R12        2.58964   0.00246  -0.00723   0.00560  -0.00158   2.58806
   R13        1.91211   0.00082  -0.00171   0.00194   0.00023   1.91234
   R14        2.53413   0.00198  -0.00462   0.00443  -0.00026   2.53387
   R15        2.03574   0.00013  -0.00077   0.00072  -0.00005   2.03569
   R16        3.85606  -0.00266  -0.00769  -0.01749  -0.02533   3.83072
   R17        2.93885   0.00111  -0.01207   0.00662  -0.00563   2.93322
   R18        2.07067   0.00028  -0.00304   0.00171  -0.00133   2.06935
   R19        2.07117   0.00054  -0.00360   0.00245  -0.00115   2.07002
   R20        2.07269   0.00035  -0.00191   0.00160  -0.00031   2.07238
   R21        2.91884  -0.00037  -0.01372   0.00326  -0.01053   2.90831
   R22        2.07246   0.00134  -0.00046   0.00361   0.00315   2.07561
   R23        2.06672   0.00122  -0.00116   0.00375   0.00259   2.06931
   R24        2.87907   0.00213  -0.01364   0.01020  -0.00312   2.87595
   R25        2.07013   0.00108  -0.00197   0.00336   0.00139   2.07153
   R26        2.07810   0.00108  -0.00024   0.00301   0.00277   2.08087
   R27        2.45480  -0.00004  -0.00458   0.00268  -0.00183   2.45297
   R28        2.46791  -0.00548  -0.00271  -0.00482  -0.00766   2.46026
   R29        3.84445  -0.00697  -0.18932  -0.20177  -0.39103   3.45342
   R30        4.26695  -0.00666  -0.15971  -0.19297  -0.35237   3.91458
   R31        2.94821   0.00093  -0.01264   0.00428  -0.00831   2.93990
   R32        2.07168   0.00052  -0.00347   0.00241  -0.00106   2.07062
   R33        2.06906   0.00018  -0.00207   0.00115  -0.00092   2.06814
   R34        2.06990   0.00027  -0.00281   0.00164  -0.00117   2.06873
   R35        2.84038  -0.00058  -0.00629  -0.00124  -0.00750   2.83288
   R36        2.06557   0.00124  -0.00027   0.00338   0.00311   2.06867
   R37        2.07297   0.00136  -0.00110   0.00394   0.00284   2.07580
   R38        2.60903   0.00377  -0.00727   0.00738   0.00023   2.60926
   R39        2.64933   0.00115  -0.00278   0.00371   0.00084   2.65017
   R40        2.65516   0.00146  -0.00432   0.00383  -0.00038   2.65478
   R41        2.04508   0.00023  -0.00182   0.00114  -0.00068   2.04440
   R42        2.58551   0.00346  -0.00783   0.00680  -0.00112   2.58438
   R43        1.91112   0.00091  -0.00180   0.00216   0.00035   1.91148
   R44        2.53247   0.00255  -0.00366   0.00557   0.00194   2.53441
   R45        2.03583   0.00006  -0.00114   0.00062  -0.00053   2.03531
   R46        3.94861  -0.00152  -0.00371  -0.01470  -0.01834   3.93027
   R47        2.94556   0.00111  -0.01288   0.00608  -0.00684   2.93872
   R48        2.06816   0.00027  -0.00296   0.00169  -0.00126   2.06690
   R49        2.06816   0.00027  -0.00289   0.00161  -0.00129   2.06688
   R50        2.06858   0.00025  -0.00271   0.00149  -0.00121   2.06737
   R51        2.84611   0.00012  -0.00829   0.00265  -0.00540   2.84070
   R52        2.07284   0.00141  -0.00051   0.00393   0.00342   2.07626
   R53        2.07155   0.00137  -0.00076   0.00389   0.00313   2.07468
   R54        2.60912   0.00456  -0.00676   0.00984   0.00339   2.61252
   R55        2.65070   0.00061  -0.00362   0.00309  -0.00066   2.65004
   R56        2.65012   0.00168  -0.00370   0.00498   0.00162   2.65174
   R57        2.03611  -0.00026  -0.00118   0.00006  -0.00112   2.03499
   R58        2.58798   0.00349  -0.00816   0.00711  -0.00120   2.58678
   R59        1.91315   0.00086  -0.00209   0.00223   0.00014   1.91329
   R60        2.53126   0.00167  -0.00484   0.00404  -0.00077   2.53049
   R61        2.03741   0.00018  -0.00111   0.00087  -0.00025   2.03716
   R62        3.82035  -0.00220   0.00088  -0.01304  -0.01189   3.80846
   R63        1.88239  -0.00599   0.01968  -0.02443  -0.00440   1.87799
   R64        1.93520  -0.02083   0.03295  -0.04167  -0.00874   1.92646
   R65        3.86788  -0.00300   0.02991  -0.01829   0.01183   3.87971
    A1        1.92834  -0.00077   0.00167  -0.00422  -0.00255   1.92579
    A2        1.93686   0.00022  -0.00052   0.00116   0.00063   1.93749
    A3        1.93546   0.00042  -0.00118   0.00280   0.00163   1.93709
    A4        1.88860   0.00022  -0.00018   0.00058   0.00040   1.88900
    A5        1.88230   0.00020  -0.00093   0.00136   0.00044   1.88273
    A6        1.89056  -0.00028   0.00114  -0.00168  -0.00054   1.89002
    A7        1.95406  -0.00069   0.01242  -0.00377   0.00825   1.96231
    A8        1.91274   0.00016   0.00259  -0.00168   0.00087   1.91361
    A9        1.91450   0.00021   0.00330  -0.00020   0.00309   1.91759
   A10        1.90526  -0.00007   0.00269  -0.00489  -0.00221   1.90305
   A11        1.92726  -0.00008   0.00478  -0.00499  -0.00028   1.92698
   A12        1.84691   0.00055  -0.02755   0.01663  -0.01094   1.83597
   A13        2.28580  -0.00018  -0.00211  -0.00069  -0.00337   2.28243
   A14        2.16454   0.00019  -0.00067   0.00094   0.00015   2.16469
   A15        1.83199  -0.00004   0.00219  -0.00086   0.00123   1.83322
   A16        1.91129   0.00006  -0.00258   0.00099  -0.00158   1.90971
   A17        2.24627  -0.00018   0.00577  -0.00240   0.00322   2.24949
   A18        2.12562   0.00012  -0.00318   0.00137  -0.00196   2.12366
   A19        1.90361  -0.00039  -0.00097  -0.00006  -0.00099   1.90261
   A20        2.18859  -0.00025   0.00080  -0.00209  -0.00132   2.18727
   A21        2.19095   0.00065   0.00015   0.00212   0.00223   2.19319
   A22        1.90524   0.00079   0.00065   0.00130   0.00181   1.90705
   A23        2.16890   0.00015  -0.00157   0.00239   0.00086   2.16975
   A24        2.20893  -0.00093   0.00084  -0.00375  -0.00288   2.20605
   A25        1.87204  -0.00041   0.00084  -0.00100  -0.00008   1.87196
   A26        2.13557  -0.00300  -0.01165  -0.01074  -0.02276   2.11281
   A27        2.24936   0.00325   0.01027   0.01030   0.02081   2.27017
   A28        1.94152  -0.00082  -0.00483  -0.00604  -0.01086   1.93066
   A29        1.94647   0.00037   0.00210   0.00130   0.00336   1.94983
   A30        1.94364   0.00068   0.00395   0.00484   0.00878   1.95242
   A31        1.88419  -0.00018  -0.00031  -0.00437  -0.00470   1.87949
   A32        1.86582   0.00021  -0.00071   0.00323   0.00255   1.86836
   A33        1.87867  -0.00027  -0.00028   0.00108   0.00074   1.87941
   A34        1.98486   0.00063  -0.00090   0.00180   0.00083   1.98570
   A35        1.90881  -0.00042   0.00795  -0.00182   0.00590   1.91471
   A36        1.93547  -0.00032   0.00806  -0.00913  -0.00098   1.93448
   A37        1.87088   0.00025   0.00827   0.00377   0.01196   1.88284
   A38        1.90709  -0.00077   0.00673  -0.01103  -0.00434   1.90275
   A39        1.85085   0.00066  -0.03235   0.01816  -0.01410   1.83675
   A40        1.99871   0.00059  -0.00007   0.00185   0.00272   2.00142
   A41        1.95122  -0.00096   0.00685  -0.01024  -0.00378   1.94743
   A42        1.91752  -0.00041   0.00837  -0.00389   0.00424   1.92175
   A43        1.89800  -0.00019   0.00628  -0.00767  -0.00165   1.89635
   A44        1.84875   0.00018   0.00605   0.00316   0.00870   1.85744
   A45        1.84032   0.00087  -0.03003   0.01904  -0.01081   1.82951
   A46        2.11166  -0.00081  -0.00631  -0.00441  -0.00909   2.10257
   A47        2.05710   0.00259   0.00809   0.00884   0.01707   2.07417
   A48        2.11373  -0.00177  -0.00141  -0.00380  -0.00736   2.10638
   A49        1.95846   0.00018   0.01141  -0.00786  -0.00049   1.95797
   A50        1.86190  -0.00128   0.01611  -0.00312   0.01079   1.87269
   A51        1.96133  -0.00025  -0.00303  -0.00202  -0.00505   1.95628
   A52        1.93239   0.00035   0.00080   0.00256   0.00336   1.93575
   A53        1.94533   0.00033   0.00169   0.00114   0.00282   1.94815
   A54        1.86239   0.00000  -0.00039   0.00099   0.00061   1.86301
   A55        1.88639  -0.00026   0.00196  -0.00344  -0.00148   1.88491
   A56        1.87172  -0.00020  -0.00102   0.00077  -0.00026   1.87145
   A57        1.99001   0.00054   0.00968  -0.00472   0.00484   1.99484
   A58        1.91888  -0.00026   0.00265  -0.00115   0.00149   1.92038
   A59        1.92315   0.00008   0.00559  -0.00001   0.00541   1.92856
   A60        1.87611  -0.00052   0.00246  -0.00521  -0.00280   1.87332
   A61        1.91624  -0.00054   0.00688  -0.00529   0.00141   1.91765
   A62        1.83229   0.00070  -0.03029   0.01818  -0.01207   1.82022
   A63        2.29155  -0.00024  -0.00042  -0.00085  -0.00116   2.29039
   A64        2.15266   0.00108  -0.00188   0.00339   0.00133   2.15399
   A65        1.83894  -0.00083   0.00231  -0.00245  -0.00015   1.83880
   A66        1.90450   0.00161  -0.00239   0.00432   0.00192   1.90643
   A67        2.22933  -0.00099   0.00767  -0.00334   0.00425   2.23358
   A68        2.14920  -0.00062  -0.00525  -0.00070  -0.00603   2.14318
   A69        1.89888  -0.00020  -0.00127  -0.00017  -0.00144   1.89744
   A70        2.19276  -0.00044   0.00105  -0.00229  -0.00125   2.19151
   A71        2.19154   0.00063   0.00022   0.00248   0.00269   2.19423
   A72        1.91224   0.00106  -0.00001   0.00261   0.00273   1.91497
   A73        2.16524  -0.00011  -0.00186   0.00086  -0.00108   2.16416
   A74        2.20570  -0.00095   0.00187  -0.00348  -0.00168   2.20403
   A75        1.86984  -0.00164   0.00123  -0.00411  -0.00302   1.86682
   A76        2.17199   0.00166   0.00493   0.00657   0.01147   2.18345
   A77        2.23848  -0.00009  -0.00690  -0.00438  -0.01183   2.22665
   A78        1.95520   0.00012  -0.00179   0.00012  -0.00166   1.95354
   A79        1.93937   0.00043   0.00089   0.00204   0.00292   1.94229
   A80        1.93261   0.00047   0.00095   0.00243   0.00338   1.93599
   A81        1.88144  -0.00039   0.00068  -0.00277  -0.00209   1.87935
   A82        1.87644  -0.00037  -0.00025  -0.00214  -0.00240   1.87404
   A83        1.87551  -0.00032  -0.00047   0.00007  -0.00042   1.87510
   A84        1.98151   0.00103   0.00843   0.00200   0.01083   1.99233
   A85        1.90893  -0.00033   0.00424  -0.00204   0.00197   1.91090
   A86        1.91921  -0.00014   0.00477  -0.00214   0.00239   1.92159
   A87        1.90643  -0.00069   0.00528  -0.00739  -0.00239   1.90403
   A88        1.90746  -0.00064   0.00537  -0.00675  -0.00167   1.90579
   A89        1.83450   0.00075  -0.03074   0.01747  -0.01317   1.82133
   A90        2.29991   0.00008  -0.00065   0.00182   0.00171   2.30162
   A91        2.15286   0.00129  -0.00115   0.00233   0.00069   2.15354
   A92        1.83036  -0.00137   0.00177  -0.00416  -0.00247   1.82789
   A93        1.91156   0.00151  -0.00268   0.00392   0.00125   1.91281
   A94        2.25237  -0.00108   0.00664  -0.00504   0.00160   2.25396
   A95        2.11924  -0.00042  -0.00397   0.00116  -0.00283   2.11641
   A96        1.90491   0.00040  -0.00035   0.00198   0.00170   1.90661
   A97        2.19428  -0.00082   0.00043  -0.00387  -0.00348   2.19079
   A98        2.18400   0.00042  -0.00008   0.00188   0.00176   2.18576
   A99        1.90771   0.00090  -0.00034   0.00157   0.00145   1.90916
   A100       2.16950   0.00013  -0.00158   0.00230   0.00060   2.17010
   A101       2.20594  -0.00104   0.00193  -0.00384  -0.00203   2.20391
   A102       1.87018  -0.00144   0.00159  -0.00322  -0.00188   1.86830
   A103       2.12807   0.00160   0.00524   0.00913   0.01489   2.14295
   A104       2.24677   0.00010  -0.00306   0.00027  -0.00379   2.24298
   A105       1.77246   0.00206   0.06849   0.00882   0.07019   1.84265
   A106       2.00382   0.00038   0.02320   0.01323   0.03383   2.03765
   A107       1.86562   0.00262   0.00444   0.04721   0.04796   1.91358
   A108       2.35163  -0.00127  -0.05553  -0.00717  -0.06411   2.28752
   A109       2.47302   0.00215  -0.03904   0.00735  -0.03589   2.43712
   A110       1.93689   0.00246   0.02585   0.03051   0.05645   1.99334
   A111       1.84931  -0.00089  -0.00515  -0.00978  -0.01415   1.83516
   A112       1.85353  -0.00256  -0.02209  -0.02343  -0.04505   1.80848
   A113       1.76605  -0.00190  -0.00489  -0.01242  -0.01751   1.74854
   A114       1.69003   0.00100  -0.00485   0.01057   0.00665   1.69668
   A115       2.34123   0.00282   0.02019   0.01760   0.03670   2.37794
    D1        3.12972  -0.00009  -0.00268  -0.00489  -0.00760   3.12212
    D2        1.01301   0.00035  -0.01586   0.00494  -0.01091   1.00210
    D3       -1.00753  -0.00052   0.01402  -0.01402   0.00002  -1.00751
    D4        1.03479   0.00000  -0.00322  -0.00359  -0.00684   1.02795
    D5       -1.08192   0.00044  -0.01640   0.00624  -0.01015  -1.09206
    D6       -3.10246  -0.00043   0.01348  -0.01272   0.00078  -3.10168
    D7       -1.06733  -0.00007  -0.00352  -0.00413  -0.00767  -1.07500
    D8        3.09915   0.00037  -0.01669   0.00571  -0.01098   3.08817
    D9        1.07860  -0.00050   0.01318  -0.01325  -0.00005   1.07855
   D10       -1.34470   0.00024   0.00701   0.00073   0.00780  -1.33690
   D11        1.74539  -0.00062  -0.01708  -0.01745  -0.03444   1.71096
   D12        0.77632  -0.00006   0.02004  -0.00722   0.01281   0.78914
   D13       -2.41677  -0.00092  -0.00406  -0.02540  -0.02943  -2.44620
   D14        2.79980   0.00052  -0.00900   0.00720  -0.00180   2.79799
   D15       -0.39330  -0.00035  -0.03309  -0.01099  -0.04404  -0.43734
   D16        3.06720  -0.00103  -0.01703  -0.00568  -0.02280   3.04439
   D17       -0.07773  -0.00093  -0.02575  -0.02103  -0.04686  -0.12459
   D18       -0.03022  -0.00030   0.00366   0.00988   0.01343  -0.01679
   D19        3.10804  -0.00020  -0.00506  -0.00547  -0.01063   3.09741
   D20       -3.08526   0.00097   0.01602   0.00811   0.02429  -3.06097
   D21        0.06483   0.00064   0.01909   0.01226   0.03143   0.09626
   D22        0.01609   0.00029  -0.00285  -0.00611  -0.00893   0.00716
   D23       -3.11701  -0.00004   0.00021  -0.00196  -0.00179  -3.11879
   D24        0.03377   0.00017  -0.00313  -0.01021  -0.01321   0.02056
   D25       -2.88364   0.00031  -0.00258  -0.00583  -0.00845  -2.89208
   D26       -3.10477   0.00008   0.00491   0.00389   0.00879  -3.09598
   D27        0.26102   0.00022   0.00546   0.00827   0.01355   0.27456
   D28        0.00443  -0.00019   0.00107  -0.00005   0.00104   0.00548
   D29       -3.12145  -0.00037   0.00787   0.00351   0.01127  -3.11019
   D30        3.13752   0.00013  -0.00200  -0.00424  -0.00615   3.13136
   D31        0.01163  -0.00005   0.00480  -0.00068   0.00407   0.01570
   D32       -0.02304   0.00000   0.00120   0.00617   0.00729  -0.01575
   D33        2.87492  -0.00127  -0.00325  -0.00236  -0.00596   2.86895
   D34        3.10239   0.00020  -0.00580   0.00258  -0.00316   3.09924
   D35       -0.28284  -0.00107  -0.01025  -0.00595  -0.01641  -0.29924
   D36        1.05148  -0.00023  -0.01594  -0.00053  -0.01687   1.03461
   D37        2.95407  -0.00181  -0.01292  -0.00656  -0.02024   2.93383
   D38       -0.76584  -0.00114  -0.01086  -0.01370  -0.02362  -0.78945
   D39       -1.81389   0.00072  -0.01303   0.00735  -0.00593  -1.81982
   D40        0.08870  -0.00086  -0.01000   0.00132  -0.00930   0.07940
   D41        2.65198  -0.00019  -0.00795  -0.00582  -0.01267   2.63930
   D42        0.02533  -0.00067  -0.00128  -0.01346  -0.01468   0.01065
   D43        2.11596  -0.00024   0.01419  -0.00877   0.00543   2.12139
   D44       -2.13213   0.00012  -0.01571   0.00695  -0.00880  -2.14093
   D45       -2.07933  -0.00012   0.00100  -0.00463  -0.00356  -2.08289
   D46        0.01130   0.00031   0.01647   0.00007   0.01655   0.02785
   D47        2.04640   0.00067  -0.01343   0.01578   0.00232   2.04872
   D48        2.10478  -0.00049  -0.00276  -0.01020  -0.01293   2.09185
   D49       -2.08778  -0.00006   0.01271  -0.00551   0.00718  -2.08060
   D50       -0.05268   0.00030  -0.01719   0.01021  -0.00705  -0.05973
   D51       -1.06651  -0.00008  -0.03345  -0.03100  -0.06470  -1.13120
   D52        1.10210  -0.00065  -0.01946  -0.04837  -0.06789   1.03421
   D53        3.13900  -0.00042  -0.04711  -0.03349  -0.08086   3.05814
   D54        3.10469  -0.00012  -0.04857  -0.03246  -0.08118   3.02351
   D55       -1.00989  -0.00069  -0.03458  -0.04984  -0.08437  -1.09426
   D56        1.02701  -0.00045  -0.06223  -0.03496  -0.09735   0.92967
   D57        1.10631  -0.00064  -0.01843  -0.05020  -0.06872   1.03758
   D58       -3.00827  -0.00121  -0.00445  -0.06758  -0.07192  -3.08019
   D59       -0.97137  -0.00097  -0.03209  -0.05270  -0.08489  -1.05626
   D60       -0.48985  -0.00062  -0.01538  -0.02217  -0.03735  -0.52720
   D61        2.69114  -0.00100  -0.02477  -0.03991  -0.06510   2.62604
   D62       -2.68648   0.00036  -0.02940  -0.00373  -0.03302  -2.71950
   D63        0.49451  -0.00002  -0.03879  -0.02147  -0.06077   0.43374
   D64        1.62608  -0.00064  -0.00072  -0.02369  -0.02408   1.60201
   D65       -1.47611  -0.00102  -0.01011  -0.04143  -0.05183  -1.52794
   D66        2.99716   0.00144   0.04161   0.04017   0.08371   3.08087
   D67       -0.18511   0.00193   0.05156   0.05877   0.11253  -0.07259
   D68       -2.97284  -0.00213  -0.02884  -0.03748  -0.06668  -3.03953
   D69        0.20819  -0.00253  -0.03810  -0.05523  -0.09446   0.11373
   D70       -0.10220  -0.00238  -0.08238  -0.09813  -0.17602  -0.27822
   D71       -0.05292   0.00221   0.03963   0.08671   0.12376   0.07084
   D72       -0.00581   0.00009  -0.00228  -0.00592  -0.00820  -0.01401
   D73        2.10225  -0.00040   0.00934  -0.01674  -0.00737   2.09488
   D74       -2.16958   0.00034  -0.02260   0.00460  -0.01803  -2.18761
   D75       -2.08651   0.00003  -0.00033  -0.00759  -0.00791  -2.09441
   D76        0.02155  -0.00046   0.01130  -0.01841  -0.00708   0.01447
   D77        2.03290   0.00027  -0.02064   0.00293  -0.01774   2.01517
   D78        2.11474  -0.00018  -0.00068  -0.01100  -0.01167   2.10307
   D79       -2.06039  -0.00067   0.01095  -0.02182  -0.01085  -2.07123
   D80       -0.04903   0.00007  -0.02099  -0.00048  -0.02150  -0.07054
   D81        2.30956  -0.00133  -0.03086  -0.05836  -0.08919   2.22037
   D82       -0.84211  -0.00096  -0.02924  -0.04507  -0.07428  -0.91639
   D83        0.17782  -0.00098  -0.04217  -0.05006  -0.09222   0.08560
   D84       -2.97386  -0.00060  -0.04055  -0.03676  -0.07731  -3.05117
   D85       -1.80613  -0.00125  -0.01134  -0.06600  -0.07729  -1.88342
   D86        1.32538  -0.00087  -0.00973  -0.05271  -0.06237   1.26300
   D87       -3.12790   0.00036   0.00593   0.00287   0.00874  -3.11916
   D88       -0.00468   0.00049   0.00747   0.01959   0.02703   0.02235
   D89        0.02243   0.00002   0.00455  -0.00867  -0.00418   0.01825
   D90       -3.13753   0.00016   0.00610   0.00804   0.01411  -3.12342
   D91        3.13876  -0.00019  -0.00331  -0.00305  -0.00633   3.13243
   D92        0.00098  -0.00031  -0.00485  -0.00854  -0.01341  -0.01244
   D93       -0.01069   0.00011  -0.00206   0.00731   0.00530  -0.00540
   D94        3.13471  -0.00001  -0.00360   0.00182  -0.00179   3.13292
   D95       -0.02632  -0.00010  -0.00547   0.00705   0.00162  -0.02470
   D96        3.03961  -0.00104  -0.01643  -0.01853  -0.03528   3.00434
   D97        3.13262  -0.00022  -0.00710  -0.00870  -0.01565   3.11697
   D98       -0.08463  -0.00116  -0.01806  -0.03428  -0.05255  -0.13718
   D99       -0.00557  -0.00017  -0.00135  -0.00313  -0.00451  -0.01008
   D100       3.13728   0.00011   0.00215   0.00023   0.00223   3.13952
   D101       3.13222  -0.00005   0.00020   0.00235   0.00258   3.13480
   D102      -0.00812   0.00023   0.00369   0.00570   0.00932   0.00120
   D103       0.01932   0.00016   0.00415  -0.00236   0.00179   0.02111
   D104      -3.04281   0.00105   0.01507   0.02387   0.03854  -3.00427
   D105      -3.12357  -0.00013   0.00056  -0.00581  -0.00514  -3.12871
   D106       0.09749   0.00076   0.01148   0.02043   0.03161   0.12909
   D107      -1.21309   0.00096   0.01995   0.01761   0.03740  -1.17569
   D108       3.11386   0.00200   0.01864   0.02357   0.04184  -3.12749
   D109       0.71191  -0.00075   0.00055   0.00474   0.00588   0.71780
   D110       1.83639  -0.00023   0.00705  -0.01336  -0.00647   1.82992
   D111      -0.11985   0.00082   0.00574  -0.00741  -0.00203  -0.12187
   D112      -2.52179  -0.00193  -0.01235  -0.02623  -0.03798  -2.55978
   D113      -0.00876  -0.00008  -0.00136  -0.00176  -0.00312  -0.01189
   D114      -2.14281   0.00034  -0.01689   0.00791  -0.00905  -2.15186
   D115       2.13427  -0.00029   0.01498  -0.01073   0.00432   2.13859
   D116       2.09688  -0.00020  -0.00109  -0.00380  -0.00490   2.09198
   D117      -0.03717   0.00023  -0.01662   0.00587  -0.01083  -0.04799
   D118      -2.04328  -0.00041   0.01524  -0.01277   0.00255  -2.04073
   D119      -2.10335  -0.00001  -0.00049  -0.00079  -0.00127  -2.10463
   D120       2.04579   0.00042  -0.01602   0.00888  -0.00720   2.03858
   D121       0.03968  -0.00022   0.01585  -0.00976   0.00617   0.04585
   D122      -0.53121   0.00038   0.00474   0.01271   0.01741  -0.51379
   D123       2.62389   0.00049   0.01012   0.01397   0.02414   2.64804
   D124       1.60423   0.00015   0.01966   0.00600   0.02569   1.62992
   D125      -1.52386   0.00027   0.02505   0.00727   0.03243  -1.49143
   D126      -2.68070   0.00032  -0.01113   0.01912   0.00789  -2.67281
   D127       0.47440   0.00044  -0.00575   0.02039   0.01462   0.48902
   D128      -3.13549   0.00038   0.00297   0.00768   0.01082  -3.12468
   D129       0.01306   0.00007   0.00461   0.00092   0.00553   0.01859
   D130      -0.00558   0.00029  -0.00169   0.00661   0.00502  -0.00056
   D131      -3.14021  -0.00001  -0.00005  -0.00014  -0.00026  -3.14047
   D132       3.14085  -0.00048  -0.00262  -0.00913  -0.01186   3.12899
   D133       0.00048  -0.00015  -0.00185  -0.00402  -0.00593  -0.00546
   D134       0.00968  -0.00039   0.00154  -0.00818  -0.00670   0.00298
   D135      -3.13069  -0.00007   0.00231  -0.00307  -0.00077  -3.13147
   D136      -0.00054  -0.00010   0.00126  -0.00270  -0.00154  -0.00208
   D137      -2.87244  -0.00094  -0.01068  -0.02369  -0.03466  -2.90711
   D138       3.13472   0.00018  -0.00020   0.00341   0.00327   3.13799
   D139       0.26281  -0.00066  -0.01214  -0.01757  -0.02985   0.23296
   D140      -0.01046   0.00033  -0.00079   0.00680   0.00602  -0.00444
   D141       3.14005   0.00024  -0.00145   0.00339   0.00198  -3.14116
   D142       3.12993   0.00001  -0.00156   0.00172   0.00011   3.13003
   D143      -0.00275  -0.00008  -0.00222  -0.00169  -0.00393  -0.00669
   D144       0.00673  -0.00015  -0.00026  -0.00256  -0.00276   0.00397
   D145       2.85424   0.00105   0.01465   0.02209   0.03676   2.89099
   D146       3.13917  -0.00005   0.00039   0.00098   0.00140   3.14057
   D147      -0.29650   0.00115   0.01530   0.02563   0.04092  -0.25559
   D148      -1.00421  -0.00089  -0.01448  -0.01087  -0.02550  -1.02971
   D149       1.01782   0.00071   0.01011   0.01405   0.02422   1.04205
   D150       2.95786   0.00174   0.00927   0.02649   0.03622   2.99409
   D151       2.46981  -0.00176  -0.03049  -0.03666  -0.06750   2.40232
   D152      -1.79133  -0.00016  -0.00590  -0.01175  -0.01778  -1.80911
   D153       0.14871   0.00087  -0.00674   0.00070  -0.00578   0.14293
   D154      -0.14261  -0.00208  -0.05205  -0.09385  -0.14861  -0.29121
   D155       1.86301   0.00244  -0.00010  -0.02668  -0.02338   1.83963
   D156       0.23196   0.00247   0.07748   0.11053   0.19330   0.42525
   D157      -1.87367  -0.00002   0.02052   0.07174   0.09014  -1.78352
   D158      -0.28037  -0.00093  -0.02787  -0.00348  -0.03189  -0.31226
   D159      -2.27389  -0.00328  -0.04801  -0.03403  -0.08263  -2.35652
   D160       2.03943  -0.00305  -0.04632  -0.03662  -0.08406   1.95537
   D161       1.67051   0.00339   0.06721   0.04324   0.11062   1.78113
   D162      -0.32300   0.00104   0.04708   0.01269   0.05988  -0.26313
   D163      -2.29287   0.00127   0.04876   0.01010   0.05845  -2.23442
         Item               Value     Threshold  Converged?
 Maximum Force            0.020830     0.000450     NO 
 RMS     Force            0.001716     0.000300     NO 
 Maximum Displacement     0.441148     0.001800     NO 
 RMS     Displacement     0.074514     0.001200     NO 
 Predicted change in Energy=-7.378551D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.911644   -2.076801    3.334830
      2          6           0       -2.561376   -3.196065    2.320451
      3          6           0       -1.347048   -2.867346    1.501416
      4          6           0       -1.186865   -2.011676    0.428958
      5          7           0       -0.058988   -3.342059    1.783291
      6          6           0        0.827556   -2.773411    0.907889
      7          7           0        0.166731   -1.949863    0.081452
      8          6           0       -4.399495    0.579453    1.047141
      9          6           0       -5.202998    0.807105   -0.261238
     10          6           0       -4.979331   -0.283083   -1.324262
     11          6           0       -3.561363   -0.354590   -1.872342
     12          8           0       -2.826822    0.713567   -1.938993
     13          8           0       -3.104442   -1.501936   -2.284403
     14          6           0       -1.466048    4.685546    2.273752
     15          6           0       -1.545670    4.291674    0.770817
     16          6           0       -0.543631    3.259210    0.349835
     17          6           0       -0.699309    2.054333   -0.306322
     18          7           0        0.833170    3.376372    0.589501
     19          6           0        1.460930    2.267394    0.093109
     20          7           0        0.554936    1.436434   -0.442963
     21          6           0        5.730039    0.609789    2.225230
     22          6           0        6.081356   -0.089234    0.881245
     23          6           0        4.907818   -0.278014   -0.039020
     24          6           0        3.559211   -0.453535    0.209401
     25          7           0        5.022924   -0.330585   -1.435642
     26          6           0        3.783735   -0.526081   -1.983352
     27          7           0        2.873173   -0.607923   -1.004932
     28          1           0       -3.812281   -2.342491    3.899069
     29          1           0       -3.095372   -1.129889    2.824612
     30          1           0       -2.096507   -1.928321    4.052649
     31          1           0       -3.410820   -3.363519    1.648880
     32          1           0       -2.420454   -4.147981    2.849025
     33          1           0       -1.936288   -1.467163   -0.118613
     34          1           0        0.173156   -4.008982    2.508137
     35          1           0        1.882939   -2.988291    0.886973
     36          1           0       -3.795116   -0.330858    0.975064
     37          1           0       -5.059568    0.472849    1.914815
     38          1           0       -3.710412    1.407475    1.252561
     39          1           0       -6.277211    0.841972   -0.034824
     40          1           0       -4.968891    1.783967   -0.697154
     41          1           0       -5.261214   -1.274364   -0.950671
     42          1           0       -5.638917   -0.109818   -2.188816
     43          1           0       -0.686236    4.128435    2.804909
     44          1           0       -2.410016    4.471056    2.784297
     45          1           0       -1.264365    5.754031    2.400586
     46          1           0       -2.539413    3.895169    0.539269
     47          1           0       -1.454039    5.182289    0.134391
     48          1           0       -1.614284    1.611087   -0.676118
     49          1           0        1.285933    4.154519    1.050638
     50          1           0        2.524288    2.103965    0.143804
     51          1           0        4.669170    0.869011    2.285743
     52          1           0        5.964478   -0.031662    3.079545
     53          1           0        6.299971    1.535955    2.344573
     54          1           0        6.538959   -1.067041    1.085343
     55          1           0        6.864514    0.473623    0.356670
     56          1           0        3.039281   -0.478663    1.152104
     57          1           0        5.885690   -0.244602   -1.958460
     58          1           0        3.591961   -0.604276   -3.041290
     59          8           0       -0.513123   -0.442300   -2.666125
     60          1           0       -1.106184   -1.234159   -2.760213
     61          1           0       -1.137186    0.353003   -2.534630
     62         29           0        0.865887   -0.496056   -1.146099
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1725094      0.0976042      0.0849645
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3247.6923391152 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20523 LenP2D=   77694.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.43D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992   -0.002396    0.000393    0.003227 Ang=  -0.46 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7545 S= 0.5022
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1493.92701048     A.U. after   26 cycles
            NFock= 26  Conv=0.76D-08     -V/T= 2.0540
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20523 LenP2D=   77694.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.002353321   -0.002787946   -0.000224123
      3        6          -0.001626445   -0.000815293    0.001608412
      4        6          -0.000499948    0.002963282   -0.001910941
      5        7           0.000368775   -0.000147304    0.000853033
      6        6           0.001992312   -0.001693853    0.001025897
      7        7           0.003655589   -0.000287292   -0.005151259
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.004361975    0.002847094   -0.000599042
     10        6          -0.004702103   -0.001008025   -0.003899142
     11        6           0.004555441   -0.009756491   -0.005650705
     12        8           0.006323291    0.009001328    0.002258321
     13        8           0.002061518    0.000703152    0.003724620
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.003756993    0.000395046   -0.003242698
     16        6          -0.000442197    0.003162104    0.000094322
     17        6          -0.001125403   -0.002608252    0.002531967
     18        7           0.000436009    0.001030141    0.000013895
     19        6           0.003085010   -0.000382080    0.001609903
     20        7           0.002159538   -0.002931588   -0.006222280
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.004145750   -0.001585646   -0.000896886
     23        6           0.002337481    0.000298363    0.000723095
     24        6          -0.002366759   -0.000988095    0.000477193
     25        7           0.001079312   -0.000870073    0.000200056
     26        6          -0.000261376   -0.001792573   -0.003058126
     27        7          -0.005116130    0.003070870    0.003566372
     28        1          -0.000611693   -0.000258968    0.000133469
     29        1          -0.000018964    0.000926406   -0.000260188
     30        1           0.000599576    0.000407150    0.000711763
     31        1          -0.000239580    0.001560951   -0.001108691
     32        1           0.001476641   -0.000188076    0.001081009
     33        1          -0.000289513   -0.001128761   -0.000374348
     34        1          -0.000068391   -0.000681676    0.000408350
     35        1           0.000254599    0.000167846   -0.000275423
     36        1           0.000045585   -0.001035756    0.000245887
     37        1          -0.000460754   -0.000260594    0.000823884
     38        1           0.000317450    0.000541593    0.000144384
     39        1          -0.000386729   -0.001306662    0.000602261
     40        1           0.002863730   -0.000100805   -0.000518796
     41        1           0.001692150   -0.000719983    0.001661674
     42        1           0.000097871    0.001972194   -0.000000633
     43        1           0.000708906   -0.000359479    0.000549848
     44        1          -0.000487717    0.000133438    0.000156632
     45        1           0.000526342    0.000641169    0.000218416
     46        1           0.000025814   -0.001439842    0.000290403
     47        1           0.002292846    0.001107054    0.000724945
     48        1          -0.000421796   -0.000056684   -0.001509855
     49        1           0.000263882    0.000843607    0.000093002
     50        1           0.000198982   -0.000093920   -0.000400845
     51        1          -0.000816690    0.000391828    0.000320381
     52        1          -0.000082689   -0.000351804    0.000593476
     53        1           0.000249480    0.000543590    0.000103190
     54        1          -0.001292358   -0.001130159    0.000563650
     55        1          -0.000777229    0.001985624   -0.000598358
     56        1           0.000361262    0.000274815    0.000499070
     57        1           0.000876438    0.000161809   -0.000300123
     58        1          -0.000481197    0.000467820   -0.000323831
     59        8           0.007599952    0.007041980    0.016705461
     60        1          -0.006606561    0.004907270   -0.002106094
     61        1          -0.006545214   -0.013982622   -0.004764224
     62       29          -0.007582720    0.002841064   -0.005698591
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.016705461 RMS     0.002867643

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010202050 RMS     0.001425216
 Search for a local minimum.
 Step number   7 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    6    7
 DE= -9.27D-03 DEPred=-7.38D-03 R= 1.26D+00
 TightC=F SS=  1.41D+00  RLast= 7.98D-01 DXNew= 2.4000D+00 2.3928D+00
 Trust test= 1.26D+00 RLast= 7.98D-01 DXMaxT set to 2.39D+00
 ITU=  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00305   0.00321   0.00333   0.00348   0.00359
     Eigenvalues ---    0.00462   0.00548   0.00792   0.00824   0.00896
     Eigenvalues ---    0.01011   0.01204   0.01398   0.01641   0.01663
     Eigenvalues ---    0.01675   0.01765   0.01978   0.01987   0.02161
     Eigenvalues ---    0.02284   0.02313   0.02329   0.02339   0.02360
     Eigenvalues ---    0.02381   0.02415   0.02488   0.02539   0.02550
     Eigenvalues ---    0.02590   0.02725   0.02729   0.02736   0.02793
     Eigenvalues ---    0.03381   0.03611   0.03826   0.03859   0.03981
     Eigenvalues ---    0.04087   0.04652   0.04842   0.04908   0.05218
     Eigenvalues ---    0.05269   0.05312   0.05364   0.05375   0.05424
     Eigenvalues ---    0.05477   0.05479   0.05487   0.05516   0.05567
     Eigenvalues ---    0.05717   0.05923   0.06687   0.08152   0.08546
     Eigenvalues ---    0.09436   0.09763   0.09775   0.09843   0.10102
     Eigenvalues ---    0.11888   0.12324   0.12420   0.12537   0.12912
     Eigenvalues ---    0.12969   0.13085   0.13123   0.14796   0.15249
     Eigenvalues ---    0.15883   0.15942   0.15991   0.15993   0.15994
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16005
     Eigenvalues ---    0.16028   0.16200   0.19463   0.20130   0.21088
     Eigenvalues ---    0.21686   0.21979   0.22130   0.22392   0.22705
     Eigenvalues ---    0.22722   0.22772   0.23213   0.23304   0.23457
     Eigenvalues ---    0.24228   0.24582   0.24620   0.24779   0.24936
     Eigenvalues ---    0.25643   0.28013   0.28871   0.29009   0.29152
     Eigenvalues ---    0.29503   0.30498   0.32215   0.32539   0.32916
     Eigenvalues ---    0.37184   0.37210   0.37227   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37231   0.37259   0.37783   0.42053   0.43245
     Eigenvalues ---    0.43634   0.43942   0.46867   0.47088   0.47333
     Eigenvalues ---    0.47688   0.47689   0.47743   0.50513   0.50615
     Eigenvalues ---    0.51011   0.57464   0.58274   0.58540   0.59738
     Eigenvalues ---    0.59821   0.59928   0.75021   0.780531000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.03490043D-03 EMin= 3.05027421D-03
 Quartic linear search produced a step of  0.76777.
 Iteration  1 RMS(Cart)=  0.08693194 RMS(Int)=  0.01700485
 Iteration  2 RMS(Cart)=  0.02409543 RMS(Int)=  0.00200197
 Iteration  3 RMS(Cart)=  0.00292905 RMS(Int)=  0.00109973
 Iteration  4 RMS(Cart)=  0.00000456 RMS(Int)=  0.00109973
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00109973
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042  -0.00035  -0.00001   0.00000   0.00000  -5.82042
    Y1       -3.67066  -0.00056   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21175  -0.00012   0.00001   0.00000   0.00000   6.21175
    X8       -8.44795  -0.00193   0.00001   0.00000   0.00000  -8.44795
    Y8        1.27809  -0.00002   0.00000   0.00000   0.00000   1.27809
    Z8        1.69547  -0.00105  -0.00001   0.00000   0.00000   1.69547
   X14       -2.73342   0.00076   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96345   0.00047   0.00000   0.00000   0.00000   8.96345
   Z14        3.83787  -0.00202   0.00000   0.00000   0.00000   3.83787
   X21       10.66065   0.00039   0.00000   0.00000   0.00000  10.66065
   Y21        0.91710  -0.00025   0.00000   0.00000   0.00000   0.91710
   Z21        4.16702  -0.00059   0.00000   0.00000   0.00000   4.16702
    R1        2.93024   0.00159  -0.00691   0.00552  -0.00128   2.92895
    R2        2.07018   0.00063  -0.00159   0.00136  -0.00044   2.06974
    R3        2.06207   0.00093   0.00053   0.00184   0.00236   2.06444
    R4        2.07161   0.00097  -0.00030   0.00200   0.00185   2.07346
    R5        2.83677   0.00086  -0.00466   0.00401  -0.00045   2.83633
    R6        2.07061   0.00063   0.00224   0.00051   0.00275   2.07336
    R7        2.07474   0.00086   0.00221   0.00119   0.00339   2.07813
    R8        2.61028   0.00226   0.00121   0.00272   0.00395   2.61423
    R9        2.64825   0.00200   0.00072   0.00366   0.00451   2.65277
   R10        2.64346   0.00106   0.00160   0.00131   0.00298   2.64644
   R11        2.03351  -0.00018  -0.00067  -0.00108  -0.00175   2.03176
   R12        2.58806   0.00215  -0.00121   0.00196   0.00087   2.58894
   R13        1.91234   0.00073   0.00018   0.00120   0.00138   1.91372
   R14        2.53387   0.00272  -0.00020   0.00446   0.00421   2.53808
   R15        2.03569   0.00021  -0.00004   0.00030   0.00027   2.03595
   R16        3.83072  -0.00224  -0.01945  -0.01850  -0.03785   3.79287
   R17        2.93322   0.00295  -0.00432   0.01121   0.00701   2.94023
   R18        2.06935   0.00089  -0.00102   0.00209   0.00090   2.07024
   R19        2.07002   0.00095  -0.00088   0.00201   0.00121   2.07123
   R20        2.07238   0.00063  -0.00024   0.00115   0.00092   2.07330
   R21        2.90831   0.00169  -0.00809   0.00783  -0.00039   2.90792
   R22        2.07561   0.00041   0.00242  -0.00031   0.00212   2.07773
   R23        2.06931   0.00082   0.00198   0.00139   0.00337   2.07268
   R24        2.87595   0.00268  -0.00240   0.00901   0.00646   2.88241
   R25        2.07153   0.00076   0.00107   0.00110   0.00217   2.07370
   R26        2.08087   0.00023   0.00213  -0.00077   0.00136   2.08222
   R27        2.45297   0.00581  -0.00141   0.00899   0.00637   2.45935
   R28        2.46026  -0.00364  -0.00588  -0.00555  -0.01228   2.44798
   R29        3.45342  -0.00465  -0.30022  -0.13137  -0.43191   3.02151
   R30        3.91458  -0.00417  -0.27054  -0.13240  -0.40230   3.51228
   R31        2.93990   0.00281  -0.00638   0.00966   0.00343   2.94333
   R32        2.07062   0.00095  -0.00082   0.00201   0.00126   2.07187
   R33        2.06814   0.00048  -0.00071   0.00074   0.00001   2.06815
   R34        2.06873   0.00075  -0.00090   0.00165   0.00062   2.06935
   R35        2.83288   0.00113  -0.00576   0.00399  -0.00165   2.83123
   R36        2.06867   0.00041   0.00239  -0.00010   0.00229   2.07096
   R37        2.07580   0.00069   0.00218   0.00068   0.00286   2.07866
   R38        2.60926   0.00275   0.00018   0.00344   0.00373   2.61300
   R39        2.65017   0.00210   0.00064   0.00425   0.00476   2.65493
   R40        2.65478   0.00126  -0.00029   0.00109   0.00099   2.65577
   R41        2.04440   0.00089  -0.00052   0.00273   0.00221   2.04661
   R42        2.58438   0.00268  -0.00086   0.00273   0.00182   2.58620
   R43        1.91148   0.00081   0.00027   0.00140   0.00167   1.91315
   R44        2.53441   0.00292   0.00149   0.00468   0.00627   2.54068
   R45        2.03531   0.00019  -0.00040   0.00021  -0.00020   2.03511
   R46        3.93027  -0.00226  -0.01408  -0.02520  -0.03913   3.89114
   R47        2.93872   0.00200  -0.00525   0.00644   0.00106   2.93978
   R48        2.06690   0.00090  -0.00097   0.00216   0.00131   2.06821
   R49        2.06688   0.00066  -0.00099   0.00126   0.00030   2.06718
   R50        2.06737   0.00060  -0.00093   0.00105   0.00004   2.06741
   R51        2.84070   0.00123  -0.00415   0.00404  -0.00005   2.84066
   R52        2.07626   0.00063   0.00262   0.00050   0.00313   2.07939
   R53        2.07468   0.00067   0.00240   0.00067   0.00308   2.07775
   R54        2.61252   0.00300   0.00260   0.00396   0.00674   2.61926
   R55        2.65004   0.00138  -0.00051   0.00245   0.00173   2.65178
   R56        2.65174   0.00127   0.00124   0.00121   0.00270   2.65444
   R57        2.03499   0.00026  -0.00086   0.00071  -0.00015   2.03483
   R58        2.58678   0.00253  -0.00092   0.00251   0.00142   2.58820
   R59        1.91329   0.00091   0.00011   0.00164   0.00175   1.91504
   R60        2.53049   0.00253  -0.00059   0.00390   0.00341   2.53390
   R61        2.03716   0.00035  -0.00019   0.00079   0.00060   2.03776
   R62        3.80846  -0.00237  -0.00913  -0.01857  -0.02758   3.78088
   R63        1.87799  -0.00131  -0.00338   0.01815   0.01611   1.89409
   R64        1.92646  -0.00938  -0.00671  -0.00303  -0.00951   1.91694
   R65        3.87971  -0.01020   0.00908  -0.06529  -0.05628   3.82343
    A1        1.92579  -0.00042  -0.00196  -0.00201  -0.00389   1.92190
    A2        1.93749   0.00027   0.00049   0.00128   0.00173   1.93922
    A3        1.93709   0.00044   0.00125   0.00253   0.00366   1.94075
    A4        1.88900   0.00002   0.00031  -0.00035   0.00010   1.88910
    A5        1.88273   0.00002   0.00033   0.00029   0.00066   1.88340
    A6        1.89002  -0.00034  -0.00041  -0.00183  -0.00235   1.88767
    A7        1.96231  -0.00069   0.00634  -0.00357   0.00322   1.96553
    A8        1.91361  -0.00011   0.00067  -0.00375  -0.00330   1.91031
    A9        1.91759   0.00007   0.00237  -0.00085   0.00143   1.91903
   A10        1.90305  -0.00010  -0.00169  -0.00504  -0.00687   1.89618
   A11        1.92698  -0.00002  -0.00021  -0.00192  -0.00230   1.92469
   A12        1.83597   0.00094  -0.00840   0.01634   0.00799   1.84396
   A13        2.28243  -0.00067  -0.00259  -0.00230  -0.00522   2.27721
   A14        2.16469   0.00086   0.00012   0.00393   0.00399   2.16868
   A15        1.83322  -0.00020   0.00094  -0.00073   0.00005   1.83326
   A16        1.90971   0.00024  -0.00121  -0.00040  -0.00154   1.90817
   A17        2.24949  -0.00050   0.00247  -0.00288  -0.00074   2.24875
   A18        2.12366   0.00025  -0.00150   0.00303   0.00122   2.12488
   A19        1.90261   0.00022  -0.00076   0.00157   0.00089   1.90350
   A20        2.18727  -0.00028  -0.00102  -0.00139  -0.00248   2.18479
   A21        2.19319   0.00006   0.00172  -0.00025   0.00139   2.19458
   A22        1.90705  -0.00048   0.00139  -0.00243  -0.00111   1.90594
   A23        2.16975   0.00061   0.00066   0.00349   0.00417   2.17393
   A24        2.20605  -0.00013  -0.00221  -0.00089  -0.00308   2.20297
   A25        1.87196   0.00020  -0.00006   0.00163   0.00155   1.87352
   A26        2.11281  -0.00248  -0.01747  -0.00896  -0.02668   2.08613
   A27        2.27017   0.00222   0.01598   0.00837   0.02463   2.29481
   A28        1.93066   0.00004  -0.00834   0.00134  -0.00695   1.92371
   A29        1.94983   0.00015   0.00258  -0.00066   0.00178   1.95161
   A30        1.95242   0.00001   0.00674  -0.00046   0.00622   1.95863
   A31        1.87949  -0.00033  -0.00361  -0.00334  -0.00693   1.87256
   A32        1.86836   0.00018   0.00195   0.00348   0.00557   1.87393
   A33        1.87941  -0.00006   0.00057  -0.00035   0.00010   1.87951
   A34        1.98570  -0.00063   0.00064  -0.00663  -0.00649   1.97920
   A35        1.91471  -0.00009   0.00453  -0.00093   0.00372   1.91843
   A36        1.93448  -0.00014  -0.00076  -0.00580  -0.00659   1.92789
   A37        1.88284   0.00028   0.00918   0.00210   0.01138   1.89422
   A38        1.90275  -0.00031  -0.00333  -0.00710  -0.01041   1.89234
   A39        1.83675   0.00103  -0.01083   0.02072   0.00992   1.84667
   A40        2.00142  -0.00143   0.00208  -0.01212  -0.01053   1.99089
   A41        1.94743  -0.00024  -0.00290  -0.00573  -0.00879   1.93865
   A42        1.92175  -0.00005   0.00325  -0.00005   0.00341   1.92516
   A43        1.89635   0.00011  -0.00126  -0.00689  -0.00823   1.88812
   A44        1.85744   0.00079   0.00668   0.00650   0.01332   1.87076
   A45        1.82951   0.00109  -0.00830   0.02191   0.01361   1.84312
   A46        2.10257  -0.00274  -0.00698  -0.01851  -0.02321   2.07936
   A47        2.07417   0.00024   0.01311  -0.00180   0.01347   2.08764
   A48        2.10638   0.00250  -0.00565   0.02042   0.00959   2.11597
   A49        1.95797  -0.00482  -0.00038  -0.03221  -0.03962   1.91836
   A50        1.87269  -0.00289   0.00828  -0.01327  -0.01009   1.86260
   A51        1.95628   0.00010  -0.00388   0.00010  -0.00385   1.95242
   A52        1.93575   0.00000   0.00258  -0.00044   0.00209   1.93784
   A53        1.94815   0.00014   0.00217  -0.00001   0.00218   1.95033
   A54        1.86301   0.00004   0.00047   0.00187   0.00232   1.86532
   A55        1.88491  -0.00027  -0.00113  -0.00181  -0.00290   1.88201
   A56        1.87145  -0.00003  -0.00020   0.00034   0.00021   1.87167
   A57        1.99484  -0.00050   0.00371  -0.00653  -0.00261   1.99223
   A58        1.92038  -0.00015   0.00115  -0.00219  -0.00107   1.91930
   A59        1.92856  -0.00006   0.00415  -0.00242   0.00158   1.93014
   A60        1.87332  -0.00013  -0.00215  -0.00269  -0.00491   1.86840
   A61        1.91765  -0.00008   0.00109  -0.00240  -0.00141   1.91624
   A62        1.82022   0.00107  -0.00927   0.01853   0.00929   1.82951
   A63        2.29039  -0.00057  -0.00089  -0.00258  -0.00344   2.28695
   A64        2.15399   0.00099   0.00102   0.00384   0.00475   2.15874
   A65        1.83880  -0.00042  -0.00011  -0.00128  -0.00145   1.83734
   A66        1.90643   0.00051   0.00148  -0.00020   0.00141   1.90784
   A67        2.23358   0.00004   0.00327   0.00437   0.00741   2.24099
   A68        2.14318  -0.00056  -0.00463  -0.00417  -0.00902   2.13416
   A69        1.89744   0.00030  -0.00111   0.00215   0.00105   1.89849
   A70        2.19151  -0.00032  -0.00096  -0.00146  -0.00244   2.18907
   A71        2.19423   0.00002   0.00206  -0.00069   0.00136   2.19558
   A72        1.91497  -0.00042   0.00209  -0.00316  -0.00085   1.91411
   A73        2.16416   0.00044  -0.00083   0.00279   0.00185   2.16601
   A74        2.20403  -0.00002  -0.00129   0.00037  -0.00104   2.20299
   A75        1.86682   0.00002  -0.00232   0.00233  -0.00030   1.86653
   A76        2.18345  -0.00072   0.00880  -0.00681   0.00144   2.18489
   A77        2.22665   0.00061  -0.00909   0.00240  -0.00742   2.21922
   A78        1.95354   0.00041  -0.00128   0.00257   0.00127   1.95481
   A79        1.94229   0.00008   0.00224  -0.00054   0.00173   1.94402
   A80        1.93599   0.00003   0.00259  -0.00086   0.00181   1.93780
   A81        1.87935  -0.00028  -0.00160  -0.00102  -0.00272   1.87663
   A82        1.87404  -0.00024  -0.00184  -0.00069  -0.00256   1.87149
   A83        1.87510  -0.00003  -0.00032   0.00045   0.00015   1.87525
   A84        1.99233  -0.00041   0.00831  -0.00648   0.00204   1.99438
   A85        1.91090  -0.00006   0.00151  -0.00112   0.00035   1.91125
   A86        1.92159  -0.00012   0.00183  -0.00233  -0.00064   1.92095
   A87        1.90403  -0.00025  -0.00184  -0.00403  -0.00596   1.89807
   A88        1.90579  -0.00010  -0.00128  -0.00244  -0.00382   1.90197
   A89        1.82133   0.00108  -0.01011   0.01864   0.00854   1.82987
   A90        2.30162  -0.00015   0.00131  -0.00104   0.00060   2.30222
   A91        2.15354   0.00044   0.00053   0.00110   0.00131   2.15485
   A92        1.82789  -0.00029  -0.00190  -0.00012  -0.00206   1.82583
   A93        1.91281   0.00039   0.00096  -0.00090   0.00016   1.91296
   A94        2.25396  -0.00080   0.00123  -0.00408  -0.00291   2.25106
   A95        2.11641   0.00041  -0.00217   0.00497   0.00275   2.11916
   A96        1.90661   0.00019   0.00131   0.00111   0.00241   1.90902
   A97        2.19079  -0.00029  -0.00268  -0.00107  -0.00375   2.18704
   A98        2.18576   0.00009   0.00135   0.00001   0.00135   2.18711
   A99        1.90916  -0.00008   0.00111  -0.00188  -0.00047   1.90869
   A100       2.17010   0.00041   0.00046   0.00305   0.00336   2.17346
   A101       2.20391  -0.00033  -0.00156  -0.00118  -0.00289   2.20102
   A102       1.86830  -0.00021  -0.00144   0.00177  -0.00006   1.86824
   A103       2.14295   0.00147   0.01143   0.00833   0.01964   2.16260
   A104       2.24298  -0.00107  -0.00291  -0.00374  -0.00811   2.23487
   A105       1.84265  -0.00390   0.05389  -0.03260   0.01175   1.85439
   A106       2.03765   0.00185   0.02597   0.02239   0.04348   2.08112
   A107       1.91358   0.00415   0.03682   0.04334   0.07348   1.98706
   A108       2.28752   0.00282  -0.04922   0.01312  -0.03643   2.25109
   A109       2.43712   0.00613  -0.02756   0.03693   0.00432   2.44144
   A110       1.99334   0.00324   0.04334   0.03950   0.08326   2.07660
   A111       1.83516  -0.00161  -0.01087  -0.02076  -0.02960   1.80556
   A112       1.80848  -0.00191  -0.03459  -0.01829  -0.05226   1.75622
   A113       1.74854  -0.00175  -0.01345  -0.01062  -0.02420   1.72433
   A114       1.69668   0.00033   0.00511   0.00080   0.00703   1.70371
   A115       2.37794   0.00299   0.02818   0.02582   0.05229   2.43022
    D1        3.12212  -0.00015  -0.00584  -0.00500  -0.01082   3.11130
    D2        1.00210   0.00051  -0.00837   0.00644  -0.00191   1.00020
    D3       -1.00751  -0.00060   0.00001  -0.01062  -0.01046  -1.01797
    D4        1.02795  -0.00007  -0.00525  -0.00408  -0.00951   1.01844
    D5       -1.09206   0.00059  -0.00779   0.00737  -0.00060  -1.09266
    D6       -3.10168  -0.00053   0.00060  -0.00969  -0.00915  -3.11083
    D7       -1.07500  -0.00011  -0.00589  -0.00432  -0.01017  -1.08517
    D8        3.08817   0.00055  -0.00843   0.00713  -0.00126   3.08691
    D9        1.07855  -0.00057  -0.00004  -0.00993  -0.00982   1.06874
   D10       -1.33690   0.00004   0.00599  -0.00593   0.00012  -1.33678
   D11        1.71096   0.00000  -0.02644   0.00876  -0.01749   1.69347
   D12        0.78914  -0.00061   0.00984  -0.01657  -0.00674   0.78239
   D13       -2.44620  -0.00066  -0.02259  -0.00188  -0.02435  -2.47055
   D14        2.79799   0.00046  -0.00138  -0.00087  -0.00234   2.79566
   D15       -0.43734   0.00041  -0.03382   0.01381  -0.01994  -0.45728
   D16        3.04439  -0.00043  -0.01751  -0.00055  -0.01782   3.02657
   D17       -0.12459  -0.00048  -0.03598  -0.01104  -0.04697  -0.17156
   D18       -0.01679  -0.00045   0.01031  -0.01337  -0.00299  -0.01978
   D19        3.09741  -0.00050  -0.00816  -0.02386  -0.03214   3.06527
   D20       -3.06097   0.00032   0.01865  -0.00577   0.01282  -3.04815
   D21        0.09626   0.00021   0.02413  -0.00121   0.02291   0.11917
   D22        0.00716   0.00025  -0.00686   0.00559  -0.00135   0.00581
   D23       -3.11879   0.00014  -0.00137   0.01015   0.00874  -3.11006
   D24        0.02056   0.00048  -0.01014   0.01650   0.00635   0.02691
   D25       -2.89208   0.00032  -0.00648   0.01091   0.00406  -2.88802
   D26       -3.09598   0.00054   0.00675   0.02620   0.03307  -3.06291
   D27        0.27456   0.00038   0.01040   0.02061   0.03079   0.30535
   D28        0.00548   0.00003   0.00080   0.00453   0.00540   0.01087
   D29       -3.11019  -0.00034   0.00865  -0.00247   0.00623  -3.10396
   D30        3.13136   0.00014  -0.00472  -0.00006  -0.00480   3.12656
   D31        0.01570  -0.00023   0.00312  -0.00706  -0.00397   0.01172
   D32       -0.01575  -0.00031   0.00560  -0.01272  -0.00715  -0.02291
   D33        2.86895  -0.00102  -0.00458  -0.00969  -0.01435   2.85461
   D34        3.09924   0.00008  -0.00242  -0.00546  -0.00787   3.09137
   D35       -0.29924  -0.00063  -0.01260  -0.00243  -0.01506  -0.31430
   D36        1.03461   0.00061  -0.01295   0.02651   0.01308   1.04769
   D37        2.93383  -0.00095  -0.01554   0.01955   0.00219   2.93602
   D38       -0.78945   0.00004  -0.01813   0.02075   0.00537  -0.78408
   D39       -1.81982   0.00095  -0.00455   0.02137   0.01632  -1.80350
   D40        0.07940  -0.00061  -0.00714   0.01440   0.00543   0.08483
   D41        2.63930   0.00038  -0.00973   0.01560   0.00861   2.64791
   D42        0.01065  -0.00053  -0.01127  -0.01606  -0.02735  -0.01670
   D43        2.12139  -0.00066   0.00417  -0.01855  -0.01442   2.10697
   D44       -2.14093   0.00046  -0.00675   0.00276  -0.00397  -2.14490
   D45       -2.08289  -0.00024  -0.00273  -0.01231  -0.01512  -2.09801
   D46        0.02785  -0.00037   0.01270  -0.01480  -0.00219   0.02565
   D47        2.04872   0.00075   0.00178   0.00651   0.00825   2.05697
   D48        2.09185  -0.00027  -0.00993  -0.01107  -0.02093   2.07092
   D49       -2.08060  -0.00040   0.00551  -0.01356  -0.00800  -2.08860
   D50       -0.05973   0.00072  -0.00541   0.00775   0.00245  -0.05728
   D51       -1.13120   0.00032  -0.04967   0.01259  -0.03702  -1.16823
   D52        1.03421  -0.00086  -0.05213  -0.01099  -0.06311   0.97110
   D53        3.05814   0.00032  -0.06209   0.01252  -0.04954   3.00859
   D54        3.02351   0.00064  -0.06233   0.01660  -0.04569   2.97782
   D55       -1.09426  -0.00054  -0.06478  -0.00698  -0.07178  -1.16604
   D56        0.92967   0.00064  -0.07474   0.01653  -0.05822   0.87145
   D57        1.03758  -0.00056  -0.05276  -0.00520  -0.05791   0.97968
   D58       -3.08019  -0.00174  -0.05522  -0.02878  -0.08399   3.11900
   D59       -1.05626  -0.00056  -0.06518  -0.00527  -0.07043  -1.12669
   D60       -0.52720  -0.00084  -0.02867  -0.05455  -0.08299  -0.61019
   D61        2.62604  -0.00107  -0.04998  -0.06594  -0.11645   2.50959
   D62       -2.71950   0.00045  -0.02535  -0.03236  -0.05739  -2.77689
   D63        0.43374   0.00023  -0.04666  -0.04375  -0.09085   0.34289
   D64        1.60201  -0.00124  -0.01849  -0.05758  -0.07575   1.52625
   D65       -1.52794  -0.00146  -0.03979  -0.06896  -0.10921  -1.63715
   D66        3.08087   0.00047   0.06427   0.02898   0.09291  -3.10941
   D67       -0.07259   0.00068   0.08640   0.04042   0.12695   0.05437
   D68       -3.03953  -0.00135  -0.05120  -0.02284  -0.07481  -3.11434
   D69        0.11373  -0.00155  -0.07252  -0.03399  -0.10877   0.00497
   D70       -0.27822  -0.00213  -0.13514  -0.06194  -0.19159  -0.46981
   D71        0.07084   0.00235   0.09502   0.03026   0.12342   0.19427
   D72       -0.01401   0.00002  -0.00630  -0.00746  -0.01383  -0.02783
   D73        2.09488  -0.00061  -0.00566  -0.01711  -0.02278   2.07210
   D74       -2.18761   0.00056  -0.01384   0.00269  -0.01122  -2.19883
   D75       -2.09441  -0.00010  -0.00607  -0.00961  -0.01562  -2.11003
   D76        0.01447  -0.00073  -0.00544  -0.01925  -0.02456  -0.01010
   D77        2.01517   0.00044  -0.01362   0.00055  -0.01301   2.00216
   D78        2.10307  -0.00016  -0.00896  -0.00973  -0.01875   2.08432
   D79       -2.07123  -0.00078  -0.00833  -0.01938  -0.02770  -2.09893
   D80       -0.07054   0.00039  -0.01651   0.00042  -0.01614  -0.08668
   D81        2.22037  -0.00107  -0.06848  -0.05234  -0.12072   2.09966
   D82       -0.91639  -0.00081  -0.05703  -0.04734  -0.10429  -1.02068
   D83        0.08560  -0.00045  -0.07081  -0.04330  -0.11410  -0.02850
   D84       -3.05117  -0.00020  -0.05936  -0.03831  -0.09767   3.13434
   D85       -1.88342  -0.00160  -0.05934  -0.06241  -0.12171  -2.00512
   D86        1.26300  -0.00134  -0.04789  -0.05742  -0.10528   1.15772
   D87       -3.11916   0.00041   0.00671   0.01186   0.01841  -3.10075
   D88        0.02235   0.00052   0.02075   0.01903   0.03978   0.06213
   D89        0.01825   0.00019  -0.00321   0.00755   0.00426   0.02251
   D90       -3.12342   0.00030   0.01084   0.01472   0.02563  -3.09779
   D91        3.13243  -0.00031  -0.00486  -0.00992  -0.01472   3.11771
   D92       -0.01244  -0.00030  -0.01030  -0.00980  -0.02012  -0.03255
   D93       -0.00540  -0.00011   0.00407  -0.00602  -0.00186  -0.00726
   D94        3.13292  -0.00009  -0.00137  -0.00590  -0.00727   3.12566
   D95       -0.02470  -0.00019   0.00125  -0.00642  -0.00513  -0.02982
   D96        3.00434  -0.00087  -0.02709  -0.02483  -0.05225   2.95209
   D97        3.11697  -0.00030  -0.01202  -0.01315  -0.02493   3.09204
   D98       -0.13718  -0.00097  -0.04035  -0.03156  -0.07206  -0.20924
   D99       -0.01008   0.00000  -0.00346   0.00224  -0.00128  -0.01136
   D100       3.13952   0.00012   0.00171   0.00185   0.00341  -3.14026
   D101       3.13480  -0.00001   0.00198   0.00213   0.00416   3.13895
   D102       0.00120   0.00011   0.00716   0.00174   0.00884   0.01005
   D103       0.02111   0.00011   0.00137   0.00249   0.00387   0.02498
   D104      -3.00427   0.00092   0.02959   0.02228   0.05144  -2.95283
   D105      -3.12871  -0.00001  -0.00395   0.00291  -0.00092  -3.12963
   D106       0.12909   0.00080   0.02427   0.02270   0.04665   0.17574
   D107      -1.17569   0.00013   0.02871  -0.00836   0.01996  -1.15573
   D108      -3.12749   0.00176   0.03212   0.00684   0.03828  -3.08921
   D109       0.71780  -0.00095   0.00452  -0.01745  -0.01197   0.70583
   D110       1.82992  -0.00075  -0.00497  -0.03080  -0.03607   1.79385
   D111      -0.12187   0.00088  -0.00156  -0.01560  -0.01775  -0.13963
   D112      -2.55978  -0.00183  -0.02916  -0.03988  -0.06800  -2.62778
   D113      -0.01189  -0.00007  -0.00240  -0.00333  -0.00566  -0.01754
   D114      -2.15186   0.00059  -0.00695   0.00736   0.00041  -2.15145
   D115       2.13859  -0.00060   0.00332  -0.01308  -0.00969   2.12890
   D116       2.09198  -0.00010  -0.00376  -0.00323  -0.00706   2.08492
   D117      -0.04799   0.00056  -0.00831   0.00745  -0.00099  -0.04899
   D118      -2.04073  -0.00062   0.00196  -0.01299  -0.01109  -2.05182
   D119      -2.10463  -0.00006  -0.00098  -0.00359  -0.00451  -2.10914
   D120       2.03858   0.00060  -0.00553   0.00709   0.00155   2.04014
   D121       0.04585  -0.00059   0.00474  -0.01335  -0.00855   0.03731
   D122      -0.51379   0.00022   0.01337   0.00947   0.02273  -0.49107
   D123       2.64804   0.00028   0.01854   0.01378   0.03228   2.68031
   D124       1.62992  -0.00034   0.01973   0.00042   0.02011   1.65003
   D125      -1.49143  -0.00027   0.02490   0.00474   0.02966  -1.46177
   D126      -2.67281   0.00075   0.00605   0.01905   0.02505  -2.64777
   D127       0.48902   0.00082   0.01122   0.02337   0.03460   0.52362
   D128      -3.12468   0.00002   0.00830  -0.00591   0.00241  -3.12227
   D129       0.01859  -0.00002   0.00425  -0.00144   0.00268   0.02127
   D130      -0.00056  -0.00004   0.00385  -0.00962  -0.00580  -0.00636
   D131      -3.14047  -0.00007  -0.00020  -0.00516  -0.00553   3.13718
   D132       3.12899  -0.00003  -0.00911   0.00656  -0.00251   3.12648
   D133      -0.00546  -0.00006  -0.00456  -0.00120  -0.00581  -0.01127
   D134       0.00298   0.00002  -0.00514   0.00989   0.00482   0.00780
   D135      -3.13147  -0.00001  -0.00059   0.00214   0.00151  -3.12995
   D136      -0.00208   0.00004  -0.00118   0.00596   0.00476   0.00268
   D137      -2.90711  -0.00054  -0.02661  -0.01875  -0.04592  -2.95303
   D138       3.13799   0.00007   0.00251   0.00190   0.00451  -3.14069
   D139       0.23296  -0.00051  -0.02292  -0.02281  -0.04617   0.18679
   D140      -0.00444   0.00000   0.00462  -0.00659  -0.00204  -0.00648
   D141      -3.14116   0.00003   0.00152  -0.00515  -0.00384   3.13818
   D142       3.13003   0.00003   0.00008   0.00113   0.00123   3.13127
   D143      -0.00669   0.00006  -0.00302   0.00257  -0.00056  -0.00725
   D144       0.00397  -0.00002  -0.00212   0.00045  -0.00162   0.00234
   D145       2.89099   0.00107   0.02822   0.02928   0.05691   2.94790
   D146       3.14057  -0.00006   0.00107  -0.00101   0.00023   3.14080
   D147      -0.25559   0.00104   0.03142   0.02782   0.05876  -0.19683
   D148      -1.02971  -0.00111  -0.01958  -0.00853  -0.02887  -1.05858
   D149       1.04205   0.00115   0.01860   0.02305   0.04194   1.08398
   D150       2.99409   0.00142   0.02781   0.02741   0.05584   3.04993
   D151       2.40232  -0.00207  -0.05182  -0.04021  -0.09299   2.30932
   D152      -1.80911   0.00020  -0.01365  -0.00863  -0.02218  -1.83129
   D153       0.14293   0.00046  -0.00443  -0.00427  -0.00828   0.13465
   D154      -0.29121  -0.00105  -0.11410  -0.02097  -0.13395  -0.42517
   D155       1.83963   0.00249  -0.01795   0.02440   0.00810   1.84773
   D156       0.42525   0.00196   0.14841   0.04815   0.20181   0.62706
   D157      -1.78352  -0.00030   0.06921   0.01542   0.08500  -1.69853
   D158      -0.31226   0.00190  -0.02448   0.02362  -0.00188  -0.31414
   D159      -2.35652  -0.00115  -0.06344  -0.01377  -0.07811  -2.43463
   D160       1.95537  -0.00056  -0.06454  -0.01315  -0.07983   1.87555
   D161       1.78113   0.00130   0.08493   0.03037   0.11664   1.89777
   D162      -0.26313  -0.00175   0.04597  -0.00701   0.04040  -0.22272
   D163      -2.23442  -0.00116   0.04488  -0.00639   0.03869  -2.19573
         Item               Value     Threshold  Converged?
 Maximum Force            0.010217     0.000450     NO 
 RMS     Force            0.001439     0.000300     NO 
 Maximum Displacement     0.492109     0.001800     NO 
 RMS     Displacement     0.091946     0.001200     NO 
 Predicted change in Energy=-7.359104D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.892255   -2.200821    3.290026
      2          6           0       -2.553953   -3.282163    2.232410
      3          6           0       -1.342543   -2.933637    1.417686
      4          6           0       -1.189100   -2.037731    0.374817
      5          7           0       -0.048855   -3.410428    1.681596
      6          6           0        0.833859   -2.806681    0.825312
      7          7           0        0.166114   -1.952934    0.032137
      8          6           0       -4.392991    0.507484    1.072871
      9          6           0       -5.087069    0.875049   -0.270252
     10          6           0       -4.893050   -0.185108   -1.368592
     11          6           0       -3.453859   -0.320308   -1.855433
     12          8           0       -2.703684    0.741313   -1.918028
     13          8           0       -2.993247   -1.488132   -2.175000
     14          6           0       -1.464239    4.588634    2.390564
     15          6           0       -1.486919    4.350808    0.851453
     16          6           0       -0.506347    3.322828    0.375626
     17          6           0       -0.696317    2.130965   -0.299163
     18          7           0        0.880226    3.413802    0.582893
     19          6           0        1.478661    2.303013    0.052822
     20          7           0        0.543688    1.493027   -0.473815
     21          6           0        5.740180    0.530940    2.219418
     22          6           0        6.048349   -0.156634    0.858400
     23          6           0        4.855908   -0.299484   -0.045658
     24          6           0        3.501038   -0.419310    0.220999
     25          7           0        4.949236   -0.371583   -1.443952
     26          6           0        3.695735   -0.517658   -1.976157
     27          7           0        2.793230   -0.551775   -0.985053
     28          1           0       -3.797934   -2.480788    3.838628
     29          1           0       -3.064063   -1.230128    2.819188
     30          1           0       -2.078311   -2.088796    4.017250
     31          1           0       -3.407363   -3.410191    1.554845
     32          1           0       -2.415837   -4.256637    2.722988
     33          1           0       -1.944827   -1.499952   -0.168915
     34          1           0        0.185351   -4.107224    2.378144
     35          1           0        1.890162   -3.015637    0.789138
     36          1           0       -3.898719   -0.466641    0.989504
     37          1           0       -5.111841    0.438521    1.897385
     38          1           0       -3.627516    1.239785    1.358364
     39          1           0       -6.165238    1.016990   -0.108151
     40          1           0       -4.712369    1.835247   -0.645246
     41          1           0       -5.233919   -1.171535   -1.029547
     42          1           0       -5.512584    0.056717   -2.247117
     43          1           0       -0.741662    3.935593    2.894041
     44          1           0       -2.442890    4.381383    2.834458
     45          1           0       -1.208784    5.624492    2.637298
     46          1           0       -2.482108    4.014324    0.539383
     47          1           0       -1.327270    5.295825    0.311626
     48          1           0       -1.620751    1.711544   -0.676568
     49          1           0        1.355868    4.180540    1.042048
     50          1           0        2.539564    2.119399    0.076354
     51          1           0        4.689050    0.824464    2.301804
     52          1           0        5.964069   -0.131486    3.060659
     53          1           0        6.340453    1.436718    2.346448
     54          1           0        6.476637   -1.153966    1.039239
     55          1           0        6.836108    0.395983    0.326469
     56          1           0        2.995139   -0.418219    1.171546
     57          1           0        5.810154   -0.326283   -1.976626
     58          1           0        3.484645   -0.594898   -3.030807
     59          8           0       -0.636082   -0.437308   -2.552202
     60          1           0       -1.216734   -1.246476   -2.664974
     61          1           0       -1.264132    0.357473   -2.498452
     62         29           0        0.800543   -0.442586   -1.127521
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1722096      0.1003513      0.0860167
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3268.0230890744 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20563 LenP2D=   77992.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.42D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999945   -0.010188   -0.001104    0.002059 Ang=  -1.20 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1493.93490497     A.U. after   30 cycles
            NFock= 30  Conv=0.46D-08     -V/T= 2.0541
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20563 LenP2D=   77992.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.002406632   -0.004139619   -0.001320338
      3        6           0.000801712    0.001609522    0.000197853
      4        6           0.000045332    0.000694909    0.001065558
      5        7           0.000073085    0.000326181   -0.000449058
      6        6           0.001682187   -0.001164640    0.001340371
      7        7           0.001598307   -0.002478724   -0.003776029
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.002651501    0.004996018   -0.000104517
     10        6          -0.003737662   -0.003065487   -0.002542778
     11        6           0.002809341   -0.009978712   -0.001332451
     12        8          -0.000743217    0.018584311   -0.001433417
     13        8          -0.003908965   -0.004712562   -0.000297633
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.003605491    0.001295998   -0.003789254
     16        6           0.001579779   -0.000298752   -0.001183264
     17        6          -0.002611403   -0.000827338    0.002352374
     18        7          -0.000046651   -0.000305061   -0.000569109
     19        6           0.001847432    0.000200296    0.002157904
     20        7           0.004153304   -0.001101109   -0.004996871
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.004459993   -0.001828602   -0.001145407
     23        6          -0.002276352   -0.000732144    0.000359255
     24        6           0.000185262   -0.000325157   -0.000347906
     25        7           0.000523492   -0.000388610    0.000040694
     26        6          -0.000292079   -0.001562866   -0.001893834
     27        7          -0.000607299    0.002378524    0.005099793
     28        1          -0.000671518   -0.000072889    0.000353129
     29        1          -0.000042284    0.000214274   -0.000208995
     30        1           0.000237157    0.000047263    0.000336385
     31        1           0.000411930    0.000993131   -0.000092897
     32        1           0.000635943    0.000680421    0.000394826
     33        1          -0.000657187   -0.000795438   -0.000436380
     34        1           0.000196743   -0.000168849    0.000017621
     35        1           0.000088778    0.000180932    0.000223947
     36        1           0.000184490   -0.000942056    0.000272122
     37        1          -0.000509852    0.000250075    0.000450517
     38        1           0.000253414    0.000494376   -0.000232426
     39        1           0.000488901   -0.001427094    0.000533751
     40        1           0.001153801   -0.000687933    0.000034542
     41        1           0.000972458   -0.000098055    0.000143132
     42        1           0.001070340    0.001702435    0.000533166
     43        1           0.000293964   -0.000294007    0.000288630
     44        1          -0.000549617    0.000117222   -0.000158009
     45        1           0.000432558    0.000560554   -0.000062954
     46        1           0.000693299   -0.000493519    0.000294510
     47        1           0.001190524    0.000201424    0.001470029
     48        1          -0.000165809   -0.000482991   -0.000738085
     49        1           0.000274760    0.000093386   -0.000114997
     50        1           0.000067388    0.000272376   -0.000401957
     51        1          -0.000479151    0.000276249    0.000088689
     52        1           0.000090279   -0.000427548    0.000321886
     53        1           0.000445852    0.000322385   -0.000090263
     54        1          -0.000856100    0.000254564    0.000325779
     55        1          -0.001025092    0.000945544    0.000233499
     56        1           0.000055832    0.000255758    0.000406185
     57        1           0.000080763    0.000130534   -0.000366580
     58        1          -0.000061291    0.000412856   -0.000244121
     59        8           0.040168487   -0.009118935    0.008870789
     60        1          -0.009909544    0.007356942    0.003424760
     61        1          -0.018749338   -0.002310177    0.003868153
     62       29          -0.013318958    0.004465943   -0.011108251
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.040168487 RMS     0.004301665

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.015507749 RMS     0.001869893
 Search for a local minimum.
 Step number   8 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    7    8
 DE= -7.89D-03 DEPred=-7.36D-03 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 8.96D-01 DXNew= 4.0241D+00 2.6879D+00
 Trust test= 1.07D+00 RLast= 8.96D-01 DXMaxT set to 2.69D+00
 ITU=  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00305   0.00321   0.00333   0.00349   0.00380
     Eigenvalues ---    0.00493   0.00569   0.00805   0.00897   0.00993
     Eigenvalues ---    0.01050   0.01264   0.01472   0.01640   0.01678
     Eigenvalues ---    0.01702   0.01785   0.01996   0.02049   0.02180
     Eigenvalues ---    0.02287   0.02309   0.02340   0.02343   0.02361
     Eigenvalues ---    0.02389   0.02417   0.02488   0.02523   0.02547
     Eigenvalues ---    0.02591   0.02726   0.02728   0.02736   0.02768
     Eigenvalues ---    0.03419   0.03709   0.03844   0.03894   0.04015
     Eigenvalues ---    0.04109   0.04536   0.04809   0.04924   0.05163
     Eigenvalues ---    0.05247   0.05321   0.05329   0.05364   0.05378
     Eigenvalues ---    0.05443   0.05458   0.05459   0.05466   0.05549
     Eigenvalues ---    0.05579   0.05798   0.06816   0.08056   0.08460
     Eigenvalues ---    0.09456   0.09607   0.09773   0.09806   0.10340
     Eigenvalues ---    0.11840   0.12117   0.12351   0.12581   0.12911
     Eigenvalues ---    0.13013   0.13060   0.13126   0.14413   0.15010
     Eigenvalues ---    0.15783   0.15908   0.15972   0.15977   0.15989
     Eigenvalues ---    0.15995   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16005
     Eigenvalues ---    0.16019   0.16206   0.18170   0.19709   0.20885
     Eigenvalues ---    0.21495   0.21724   0.22015   0.22321   0.22597
     Eigenvalues ---    0.22733   0.22765   0.22901   0.23290   0.23464
     Eigenvalues ---    0.24179   0.24608   0.24715   0.24796   0.24886
     Eigenvalues ---    0.25763   0.28002   0.28831   0.29016   0.29144
     Eigenvalues ---    0.29502   0.30209   0.32180   0.32491   0.32797
     Eigenvalues ---    0.37147   0.37211   0.37228   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37231
     Eigenvalues ---    0.37234   0.37242   0.37531   0.43151   0.43484
     Eigenvalues ---    0.43702   0.46257   0.46960   0.47145   0.47672
     Eigenvalues ---    0.47688   0.47689   0.49081   0.50531   0.50814
     Eigenvalues ---    0.51237   0.57138   0.58297   0.58540   0.59746
     Eigenvalues ---    0.59804   0.59821   0.75143   0.785191000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.39284191D-03 EMin= 3.05054979D-03
 Quartic linear search produced a step of  0.10637.
 Iteration  1 RMS(Cart)=  0.06330286 RMS(Int)=  0.00115156
 Iteration  2 RMS(Cart)=  0.00254169 RMS(Int)=  0.00029434
 Iteration  3 RMS(Cart)=  0.00000157 RMS(Int)=  0.00029434
 Iteration  4 RMS(Cart)=  0.00000267 RMS(Int)=  0.00029434
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00029434
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042   0.00006   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066  -0.00157   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21175  -0.00053   0.00000   0.00000   0.00000   6.21175
    X8       -8.44795  -0.00210   0.00000   0.00000   0.00000  -8.44795
    Y8        1.27809   0.00121   0.00000   0.00000   0.00000   1.27809
    Z8        1.69547  -0.00072   0.00000   0.00000   0.00000   1.69547
   X14       -2.73342   0.00012   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96345   0.00089   0.00000   0.00000   0.00000   8.96345
   Z14        3.83787  -0.00241   0.00000   0.00000   0.00000   3.83787
   X21       10.66065   0.00129   0.00000   0.00000   0.00000  10.66065
   Y21        0.91710  -0.00045   0.00000   0.00000   0.00000   0.91710
   Z21        4.16702  -0.00029   0.00000   0.00000   0.00000   4.16702
    R1        2.92895   0.00206  -0.00014   0.00406   0.00387   2.93283
    R2        2.06974   0.00076  -0.00005   0.00104   0.00095   2.07069
    R3        2.06444   0.00029   0.00025   0.00185   0.00216   2.06659
    R4        2.07346   0.00040   0.00020   0.00164   0.00185   2.07532
    R5        2.83633   0.00168  -0.00005   0.00282   0.00281   2.83914
    R6        2.07336  -0.00039   0.00029   0.00059   0.00088   2.07424
    R7        2.07813  -0.00033   0.00036   0.00089   0.00125   2.07939
    R8        2.61423  -0.00070   0.00042   0.00320   0.00369   2.61792
    R9        2.65277   0.00105   0.00048   0.00263   0.00309   2.65585
   R10        2.64644   0.00055   0.00032   0.00257   0.00296   2.64940
   R11        2.03176   0.00030  -0.00019   0.00032   0.00014   2.03190
   R12        2.58894   0.00055   0.00009   0.00195   0.00200   2.59094
   R13        1.91372   0.00016   0.00015   0.00117   0.00131   1.91504
   R14        2.53808   0.00182   0.00045   0.00474   0.00519   2.54327
   R15        2.03595   0.00004   0.00003   0.00003   0.00006   2.03601
   R16        3.79287  -0.00001  -0.00403  -0.01129  -0.01525   3.77762
   R17        2.94023   0.00221   0.00075   0.00962   0.01037   2.95060
   R18        2.07024   0.00093   0.00010   0.00204   0.00216   2.07240
   R19        2.07123   0.00068   0.00013   0.00194   0.00209   2.07332
   R20        2.07330   0.00045   0.00010   0.00099   0.00105   2.07435
   R21        2.90792   0.00209  -0.00004   0.00748   0.00746   2.91538
   R22        2.07773  -0.00065   0.00023  -0.00034  -0.00011   2.07762
   R23        2.07268  -0.00017   0.00036   0.00087   0.00122   2.07390
   R24        2.88241   0.00058   0.00069   0.00662   0.00729   2.88970
   R25        2.07370  -0.00020   0.00023   0.00049   0.00072   2.07442
   R26        2.08222  -0.00070   0.00014  -0.00099  -0.00085   2.08138
   R27        2.45935   0.01021   0.00068   0.01063   0.01086   2.47020
   R28        2.44798   0.00146  -0.00131  -0.00435  -0.00618   2.44180
   R29        3.02151   0.00204  -0.04594  -0.03343  -0.07916   2.94235
   R30        3.51228   0.00124  -0.04279  -0.05971  -0.10250   3.40979
   R31        2.94333   0.00231   0.00036   0.00837   0.00872   2.95205
   R32        2.07187   0.00050   0.00013   0.00142   0.00164   2.07351
   R33        2.06815   0.00042   0.00000   0.00064   0.00060   2.06875
   R34        2.06935   0.00063   0.00007   0.00131   0.00134   2.07069
   R35        2.83123   0.00154  -0.00018   0.00310   0.00299   2.83423
   R36        2.07096  -0.00057   0.00024  -0.00018   0.00006   2.07102
   R37        2.07866  -0.00041   0.00030   0.00033   0.00063   2.07930
   R38        2.61300  -0.00017   0.00040   0.00330   0.00367   2.61666
   R39        2.65493   0.00113   0.00051   0.00267   0.00315   2.65808
   R40        2.65577   0.00094   0.00011   0.00277   0.00294   2.65872
   R41        2.04661   0.00058   0.00024   0.00175   0.00198   2.04859
   R42        2.58620   0.00015   0.00019   0.00259   0.00282   2.58902
   R43        1.91315   0.00016   0.00018   0.00128   0.00146   1.91461
   R44        2.54068   0.00137   0.00067   0.00458   0.00530   2.54598
   R45        2.03511  -0.00001  -0.00002  -0.00026  -0.00028   2.03483
   R46        3.89114  -0.00303  -0.00416  -0.03342  -0.03753   3.85361
   R47        2.93978   0.00106   0.00011   0.00540   0.00546   2.94524
   R48        2.06821   0.00054   0.00014   0.00127   0.00147   2.06968
   R49        2.06718   0.00052   0.00003   0.00107   0.00108   2.06825
   R50        2.06741   0.00051   0.00000   0.00093   0.00092   2.06833
   R51        2.84066   0.00107   0.00000   0.00330   0.00334   2.84400
   R52        2.07939  -0.00047   0.00033   0.00030   0.00063   2.08002
   R53        2.07775  -0.00044   0.00033   0.00032   0.00065   2.07840
   R54        2.61926  -0.00035   0.00072   0.00394   0.00473   2.62399
   R55        2.65178   0.00071   0.00018   0.00144   0.00154   2.65332
   R56        2.65444  -0.00037   0.00029   0.00025   0.00064   2.65509
   R57        2.03483   0.00034  -0.00002   0.00012   0.00011   2.03494
   R58        2.58820   0.00015   0.00015   0.00285   0.00294   2.59114
   R59        1.91504   0.00026   0.00019   0.00137   0.00156   1.91660
   R60        2.53390   0.00115   0.00036   0.00303   0.00344   2.53734
   R61        2.03776   0.00020   0.00006   0.00054   0.00061   2.03837
   R62        3.78088  -0.00077  -0.00293  -0.01550  -0.01837   3.76250
   R63        1.89409   0.00251   0.00171   0.01055   0.01268   1.90677
   R64        1.91694   0.01461  -0.00101   0.01436   0.01380   1.93074
   R65        3.82343  -0.01551  -0.00599  -0.08772  -0.09372   3.72971
    A1        1.92190   0.00007  -0.00041  -0.00261  -0.00299   1.91892
    A2        1.93922  -0.00015   0.00018  -0.00065  -0.00048   1.93874
    A3        1.94075   0.00011   0.00039   0.00194   0.00234   1.94309
    A4        1.88910  -0.00001   0.00001   0.00053   0.00053   1.88964
    A5        1.88340  -0.00006   0.00007   0.00107   0.00116   1.88456
    A6        1.88767   0.00003  -0.00025  -0.00021  -0.00051   1.88716
    A7        1.96553  -0.00019   0.00034  -0.00179  -0.00133   1.96419
    A8        1.91031  -0.00035  -0.00035  -0.00456  -0.00497   1.90535
    A9        1.91903  -0.00001   0.00015  -0.00049  -0.00039   1.91863
   A10        1.89618  -0.00009  -0.00073  -0.00518  -0.00597   1.89020
   A11        1.92469   0.00009  -0.00024  -0.00111  -0.00139   1.92329
   A12        1.84396   0.00058   0.00085   0.01403   0.01491   1.85887
   A13        2.27721  -0.00128  -0.00056  -0.00361  -0.00410   2.27310
   A14        2.16868   0.00146   0.00042   0.00450   0.00484   2.17352
   A15        1.83326  -0.00015   0.00000  -0.00093  -0.00092   1.83235
   A16        1.90817   0.00052  -0.00016   0.00167   0.00143   1.90960
   A17        2.24875  -0.00077  -0.00008  -0.00563  -0.00588   2.24287
   A18        2.12488   0.00022   0.00013   0.00262   0.00256   2.12744
   A19        1.90350   0.00050   0.00009   0.00066   0.00075   1.90425
   A20        2.18479  -0.00007  -0.00026  -0.00099  -0.00127   2.18352
   A21        2.19458  -0.00043   0.00015   0.00015   0.00029   2.19486
   A22        1.90594  -0.00085  -0.00012   0.00052   0.00043   1.90637
   A23        2.17393   0.00038   0.00044   0.00166   0.00208   2.17601
   A24        2.20297   0.00048  -0.00033  -0.00213  -0.00247   2.20050
   A25        1.87352  -0.00002   0.00017  -0.00165  -0.00150   1.87202
   A26        2.08613  -0.00061  -0.00284  -0.00720  -0.00993   2.07620
   A27        2.29481   0.00057   0.00262   0.00595   0.00841   2.30322
   A28        1.92371   0.00047  -0.00074  -0.00023  -0.00098   1.92273
   A29        1.95161  -0.00018   0.00019  -0.00108  -0.00091   1.95070
   A30        1.95863  -0.00060   0.00066  -0.00092  -0.00024   1.95839
   A31        1.87256  -0.00008  -0.00074  -0.00190  -0.00267   1.86989
   A32        1.87393   0.00018   0.00059   0.00388   0.00449   1.87842
   A33        1.87951   0.00024   0.00001   0.00042   0.00044   1.87995
   A34        1.97920  -0.00190  -0.00069  -0.00585  -0.00661   1.97259
   A35        1.91843   0.00056   0.00040   0.00246   0.00290   1.92133
   A36        1.92789   0.00011  -0.00070  -0.00922  -0.01013   1.91776
   A37        1.89422   0.00061   0.00121   0.00687   0.00811   1.90232
   A38        1.89234   0.00032  -0.00111  -0.00952  -0.01080   1.88153
   A39        1.84667   0.00046   0.00106   0.01700   0.01812   1.86479
   A40        1.99089  -0.00424  -0.00112  -0.01925  -0.02061   1.97028
   A41        1.93865   0.00096  -0.00093  -0.00521  -0.00640   1.93225
   A42        1.92516   0.00092   0.00036   0.00251   0.00296   1.92812
   A43        1.88812   0.00074  -0.00087  -0.00646  -0.00765   1.88047
   A44        1.87076   0.00171   0.00142   0.01147   0.01296   1.88372
   A45        1.84312   0.00027   0.00145   0.02042   0.02188   1.86500
   A46        2.07936  -0.00414  -0.00247  -0.02175  -0.02414   2.05522
   A47        2.08764  -0.00143   0.00143   0.00100   0.00269   2.09034
   A48        2.11597   0.00555   0.00102   0.02006   0.01997   2.13593
   A49        1.91836  -0.00858  -0.00421  -0.04324  -0.04768   1.87067
   A50        1.86260  -0.00154  -0.00107  -0.00700  -0.00903   1.85358
   A51        1.95242   0.00019  -0.00041  -0.00081  -0.00127   1.95115
   A52        1.93784  -0.00038   0.00022  -0.00078  -0.00053   1.93731
   A53        1.95033  -0.00025   0.00023  -0.00113  -0.00088   1.94945
   A54        1.86532   0.00020   0.00025   0.00284   0.00306   1.86839
   A55        1.88201   0.00001  -0.00031  -0.00129  -0.00163   1.88038
   A56        1.87167   0.00026   0.00002   0.00142   0.00149   1.87315
   A57        1.99223  -0.00108  -0.00028  -0.00502  -0.00514   1.98710
   A58        1.91930  -0.00007  -0.00011  -0.00385  -0.00406   1.91524
   A59        1.93014  -0.00006   0.00017  -0.00156  -0.00146   1.92868
   A60        1.86840   0.00028  -0.00052  -0.00323  -0.00384   1.86456
   A61        1.91624   0.00048  -0.00015  -0.00041  -0.00062   1.91562
   A62        1.82951   0.00059   0.00099   0.01579   0.01681   1.84632
   A63        2.28695  -0.00085  -0.00037  -0.00355  -0.00403   2.28292
   A64        2.15874   0.00053   0.00051   0.00460   0.00515   2.16390
   A65        1.83734   0.00032  -0.00015  -0.00132  -0.00155   1.83579
   A66        1.90784  -0.00068   0.00015   0.00122   0.00153   1.90936
   A67        2.24099   0.00089   0.00079   0.00245   0.00313   2.24412
   A68        2.13416  -0.00021  -0.00096  -0.00378  -0.00484   2.12932
   A69        1.89849   0.00056   0.00011   0.00167   0.00180   1.90029
   A70        2.18907  -0.00009  -0.00026  -0.00168  -0.00194   2.18713
   A71        2.19558  -0.00048   0.00014  -0.00002   0.00012   2.19570
   A72        1.91411  -0.00114  -0.00009  -0.00096  -0.00097   1.91315
   A73        2.16601   0.00048   0.00020   0.00174   0.00189   2.16791
   A74        2.20299   0.00066  -0.00011  -0.00080  -0.00095   2.20203
   A75        1.86653   0.00094  -0.00003  -0.00048  -0.00069   1.86584
   A76        2.18489  -0.00281   0.00015  -0.01006  -0.01034   2.17456
   A77        2.21922   0.00174  -0.00079   0.00507   0.00400   2.22323
   A78        1.95481   0.00027   0.00014   0.00149   0.00161   1.95642
   A79        1.94402  -0.00022   0.00018  -0.00013   0.00008   1.94410
   A80        1.93780  -0.00029   0.00019  -0.00042  -0.00021   1.93760
   A81        1.87663   0.00002  -0.00029  -0.00074  -0.00106   1.87557
   A82        1.87149   0.00005  -0.00027  -0.00058  -0.00088   1.87060
   A83        1.87525   0.00018   0.00002   0.00031   0.00035   1.87560
   A84        1.99438  -0.00162   0.00022  -0.00637  -0.00605   1.98833
   A85        1.91125   0.00023   0.00004  -0.00128  -0.00132   1.90993
   A86        1.92095   0.00011  -0.00007  -0.00180  -0.00193   1.91902
   A87        1.89807   0.00049  -0.00063  -0.00206  -0.00275   1.89532
   A88        1.90197   0.00050  -0.00041  -0.00178  -0.00225   1.89972
   A89        1.82987   0.00047   0.00091   0.01518   0.01611   1.84598
   A90        2.30222  -0.00034   0.00006  -0.00137  -0.00116   2.30106
   A91        2.15485  -0.00021   0.00014   0.00281   0.00283   2.15768
   A92        1.82583   0.00055  -0.00022  -0.00134  -0.00158   1.82425
   A93        1.91296  -0.00035   0.00002   0.00143   0.00149   1.91445
   A94        2.25106  -0.00010  -0.00031  -0.00430  -0.00463   2.24643
   A95        2.11916   0.00045   0.00029   0.00287   0.00314   2.12231
   A96        1.90902  -0.00023   0.00026   0.00072   0.00098   1.91000
   A97        2.18704   0.00036  -0.00040  -0.00131  -0.00171   2.18534
   A98        2.18711  -0.00013   0.00014   0.00058   0.00072   2.18783
   A99        1.90869  -0.00054  -0.00005  -0.00018  -0.00012   1.90857
   A100       2.17346   0.00027   0.00036   0.00248   0.00278   2.17625
   A101       2.20102   0.00028  -0.00031  -0.00229  -0.00265   2.19837
   A102       1.86824   0.00057  -0.00001  -0.00057  -0.00073   1.86751
   A103       2.16260   0.00166   0.00209   0.01134   0.01340   2.17599
   A104       2.23487  -0.00212  -0.00086  -0.00535  -0.00678   2.22809
   A105       1.85439  -0.00959   0.00125  -0.05222  -0.05177   1.80262
   A106       2.08112   0.00475   0.00462   0.03299   0.03705   2.11817
   A107       1.98706   0.00467   0.00782   0.04681   0.05322   2.04028
   A108       2.25109   0.00658  -0.00388   0.02835   0.02573   2.27682
   A109       2.44144   0.00790   0.00046   0.05011   0.05081   2.49226
   A110       2.07660   0.00327   0.00886   0.04488   0.05388   2.13048
   A111       1.80556  -0.00219  -0.00315  -0.02654  -0.02881   1.77675
   A112       1.75622  -0.00121  -0.00556  -0.02240  -0.02735   1.72887
   A113       1.72433  -0.00117  -0.00257  -0.01159  -0.01386   1.71047
   A114       1.70371  -0.00057   0.00075   0.00063   0.00131   1.70502
   A115       2.43022   0.00337   0.00556   0.03617   0.04109   2.47131
    D1        3.11130  -0.00021  -0.00115  -0.00619  -0.00734   3.10396
    D2        1.00020   0.00026  -0.00020   0.00475   0.00451   1.00471
    D3       -1.01797  -0.00024  -0.00111  -0.00926  -0.01038  -1.02835
    D4        1.01844  -0.00015  -0.00101  -0.00472  -0.00575   1.01270
    D5       -1.09266   0.00033  -0.00006   0.00622   0.00611  -1.08656
    D6       -3.11083  -0.00017  -0.00097  -0.00780  -0.00878  -3.11962
    D7       -1.08517  -0.00017  -0.00108  -0.00532  -0.00635  -1.09153
    D8        3.08691   0.00031  -0.00013   0.00562   0.00550   3.09241
    D9        1.06874  -0.00019  -0.00104  -0.00840  -0.00939   1.05935
   D10       -1.33678   0.00018   0.00001   0.00669   0.00666  -1.33011
   D11        1.69347   0.00057  -0.00186   0.00611   0.00423   1.69770
   D12        0.78239  -0.00044  -0.00072  -0.00383  -0.00455   0.77785
   D13       -2.47055  -0.00005  -0.00259  -0.00441  -0.00698  -2.47752
   D14        2.79566   0.00026  -0.00025   0.00943   0.00915   2.80480
   D15       -0.45728   0.00065  -0.00212   0.00885   0.00672  -0.45056
   D16        3.02657   0.00058  -0.00190   0.01085   0.00902   3.03559
   D17       -0.17156   0.00000  -0.00500  -0.01633  -0.02126  -0.19282
   D18       -0.01978   0.00015  -0.00032   0.01103   0.01074  -0.00904
   D19        3.06527  -0.00043  -0.00342  -0.01616  -0.01953   3.04574
   D20       -3.04815  -0.00040   0.00136  -0.00747  -0.00613  -3.05428
   D21        0.11917  -0.00021   0.00244  -0.00027   0.00215   0.12132
   D22        0.00581  -0.00019  -0.00014  -0.00818  -0.00833  -0.00252
   D23       -3.11006   0.00000   0.00093  -0.00097  -0.00005  -3.11011
   D24        0.02691  -0.00005   0.00068  -0.01005  -0.00942   0.01749
   D25       -2.88802   0.00009   0.00043   0.00019   0.00044  -2.88758
   D26       -3.06291   0.00051   0.00352   0.01516   0.01880  -3.04410
   D27        0.30535   0.00066   0.00328   0.02540   0.02866   0.33401
   D28        0.01087   0.00015   0.00057   0.00219   0.00275   0.01363
   D29       -3.10396  -0.00012   0.00066   0.00053   0.00121  -3.10275
   D30        3.12656  -0.00003  -0.00051  -0.00508  -0.00562   3.12094
   D31        0.01172  -0.00031  -0.00042  -0.00675  -0.00717   0.00456
   D32       -0.02291  -0.00005  -0.00076   0.00473   0.00400  -0.01890
   D33        2.85461  -0.00045  -0.00153  -0.00980  -0.01128   2.84333
   D34        3.09137   0.00023  -0.00084   0.00650   0.00567   3.09704
   D35       -0.31430  -0.00017  -0.00160  -0.00803  -0.00962  -0.32392
   D36        1.04769   0.00093   0.00139   0.01915   0.02046   1.06815
   D37        2.93602  -0.00053   0.00023   0.00689   0.00628   2.94230
   D38       -0.78408   0.00125   0.00057   0.01701   0.01865  -0.76544
   D39       -1.80350   0.00127   0.00174   0.03414   0.03575  -1.76775
   D40        0.08483  -0.00019   0.00058   0.02188   0.02157   0.10640
   D41        2.64791   0.00159   0.00092   0.03201   0.03393   2.68185
   D42       -0.01670  -0.00038  -0.00291  -0.02114  -0.02404  -0.04074
   D43        2.10697  -0.00050  -0.00153  -0.01452  -0.01605   2.09091
   D44       -2.14490   0.00047  -0.00042   0.00224   0.00176  -2.14314
   D45       -2.09801  -0.00047  -0.00161  -0.01789  -0.01946  -2.11747
   D46        0.02565  -0.00059  -0.00023  -0.01127  -0.01147   0.01419
   D47        2.05697   0.00037   0.00088   0.00549   0.00635   2.06332
   D48        2.07092  -0.00023  -0.00223  -0.01700  -0.01920   2.05172
   D49       -2.08860  -0.00035  -0.00085  -0.01037  -0.01121  -2.09981
   D50       -0.05728   0.00062   0.00026   0.00638   0.00660  -0.05068
   D51       -1.16823   0.00097  -0.00394   0.02435   0.02035  -1.14787
   D52        0.97110  -0.00045  -0.00671  -0.00254  -0.00920   0.96190
   D53        3.00859   0.00102  -0.00527   0.02101   0.01573   3.02432
   D54        2.97782   0.00109  -0.00486   0.02015   0.01523   2.99305
   D55       -1.16604  -0.00034  -0.00763  -0.00675  -0.01433  -1.18037
   D56        0.87145   0.00114  -0.00619   0.01680   0.01061   0.88206
   D57        0.97968   0.00006  -0.00616   0.00156  -0.00461   0.97507
   D58        3.11900  -0.00137  -0.00893  -0.02534  -0.03417   3.08484
   D59       -1.12669   0.00011  -0.00749  -0.00179  -0.00923  -1.13592
   D60       -0.61019  -0.00090  -0.00883  -0.04679  -0.05562  -0.66581
   D61        2.50959  -0.00137  -0.01239  -0.08270  -0.09481   2.41478
   D62       -2.77689   0.00026  -0.00610  -0.02162  -0.02791  -2.80480
   D63        0.34289  -0.00022  -0.00966  -0.05753  -0.06710   0.27579
   D64        1.52625  -0.00125  -0.00806  -0.04778  -0.05600   1.47025
   D65       -1.63715  -0.00172  -0.01162  -0.08369  -0.09519  -1.73234
   D66       -3.10941  -0.00235   0.00988  -0.01986  -0.01083  -3.12023
   D67        0.05437  -0.00177   0.01350   0.01691   0.02969   0.08406
   D68       -3.11434   0.00176  -0.00796   0.02608   0.01781  -3.09653
   D69        0.00497   0.00114  -0.01157  -0.01114  -0.02383  -0.01886
   D70       -0.46981  -0.00096  -0.02038  -0.04654  -0.06642  -0.53623
   D71        0.19427   0.00162   0.01313   0.00159   0.01523   0.20950
   D72       -0.02783   0.00000  -0.00147  -0.00704  -0.00851  -0.03635
   D73        2.07210  -0.00042  -0.00242  -0.01745  -0.01984   2.05226
   D74       -2.19883   0.00023  -0.00119  -0.00143  -0.00264  -2.20147
   D75       -2.11003  -0.00013  -0.00166  -0.00957  -0.01119  -2.12122
   D76       -0.01010  -0.00055  -0.00261  -0.01998  -0.02252  -0.03261
   D77        2.00216   0.00010  -0.00138  -0.00395  -0.00532   1.99684
   D78        2.08432  -0.00004  -0.00199  -0.01008  -0.01213   2.07219
   D79       -2.09893  -0.00046  -0.00295  -0.02049  -0.02346  -2.12239
   D80       -0.08668   0.00019  -0.00172  -0.00446  -0.00626  -0.09293
   D81        2.09966  -0.00106  -0.01284  -0.07549  -0.08830   2.01135
   D82       -1.02068  -0.00069  -0.01109  -0.05655  -0.06766  -1.08835
   D83       -0.02850  -0.00048  -0.01214  -0.06506  -0.07720  -0.10570
   D84        3.13434  -0.00012  -0.01039  -0.04612  -0.05656   3.07778
   D85       -2.00512  -0.00156  -0.01295  -0.08164  -0.09455  -2.09967
   D86        1.15772  -0.00120  -0.01120  -0.06271  -0.07391   1.08381
   D87       -3.10075   0.00034   0.00196   0.01068   0.01250  -3.08825
   D88        0.06213   0.00029   0.00423   0.01657   0.02081   0.08294
   D89        0.02251   0.00004   0.00045  -0.00559  -0.00516   0.01735
   D90       -3.09779  -0.00001   0.00273   0.00030   0.00315  -3.09465
   D91        3.11771  -0.00036  -0.00157  -0.01068  -0.01224   3.10547
   D92       -0.03255  -0.00028  -0.00214  -0.01344  -0.01558  -0.04813
   D93       -0.00726  -0.00006  -0.00020   0.00418   0.00400  -0.00326
   D94        3.12566   0.00002  -0.00077   0.00141   0.00066   3.12632
   D95       -0.02982  -0.00002  -0.00055   0.00502   0.00451  -0.02532
   D96        2.95209  -0.00055  -0.00556  -0.02876  -0.03405   2.91803
   D97        3.09204   0.00005  -0.00265  -0.00035  -0.00305   3.08899
   D98       -0.20924  -0.00048  -0.00766  -0.03413  -0.04160  -0.25084
   D99       -0.01136   0.00006  -0.00014  -0.00115  -0.00129  -0.01265
   D100      -3.14026   0.00011   0.00036   0.00009   0.00049  -3.13978
   D101       3.13895  -0.00002   0.00044   0.00164   0.00208   3.14103
   D102       0.01005   0.00003   0.00094   0.00288   0.00386   0.01390
   D103       0.02498  -0.00003   0.00041  -0.00234  -0.00195   0.02304
   D104      -2.95283   0.00106   0.00547   0.03413   0.03975  -2.91308
   D105      -3.12963  -0.00008  -0.00010  -0.00359  -0.00374  -3.13337
   D106       0.17574   0.00101   0.00496   0.03288   0.03796   0.21370
   D107      -1.15573  -0.00015   0.00212   0.01379   0.01565  -1.14008
   D108      -3.08921   0.00202   0.00407   0.03641   0.04014  -3.04906
   D109       0.70583  -0.00094  -0.00127   0.00138   0.00041   0.70624
   D110       1.79385  -0.00099  -0.00384  -0.02777  -0.03176   1.76209
   D111      -0.13963   0.00118  -0.00189  -0.00514  -0.00726  -0.14689
   D112      -2.62778  -0.00178  -0.00723  -0.04018  -0.04700  -2.67478
   D113      -0.01754  -0.00002  -0.00060  -0.00382  -0.00442  -0.02197
   D114      -2.15145   0.00030   0.00004   0.00432   0.00435  -2.14711
   D115       2.12890  -0.00045  -0.00103  -0.01220  -0.01321   2.11569
   D116       2.08492   0.00005  -0.00075  -0.00382  -0.00461   2.08031
   D117      -0.04899   0.00037  -0.00011   0.00431   0.00416  -0.04483
   D118      -2.05182  -0.00038  -0.00118  -0.01221  -0.01340  -2.06522
   D119      -2.10914  -0.00006  -0.00048  -0.00380  -0.00425  -2.11338
   D120       2.04014   0.00026   0.00017   0.00434   0.00452   2.04466
   D121       0.03731  -0.00049  -0.00091  -0.01218  -0.01303   0.02427
   D122      -0.49107   0.00019   0.00242   0.01794   0.02035  -0.47072
   D123       2.68031  -0.00003   0.00343   0.01229   0.01575   2.69606
   D124       1.65003  -0.00026   0.00214   0.01031   0.01245   1.66248
   D125      -1.46177  -0.00048   0.00315   0.00466   0.00785  -1.45392
   D126      -2.64777   0.00080   0.00266   0.02620   0.02883  -2.61893
   D127       0.52362   0.00059   0.00368   0.02055   0.02423   0.54785
   D128      -3.12227  -0.00013   0.00026   0.00021   0.00052  -3.12175
   D129       0.02127  -0.00009   0.00028  -0.00316  -0.00291   0.01836
   D130      -0.00636   0.00005  -0.00062   0.00514   0.00453  -0.00183
   D131       3.13718   0.00009  -0.00059   0.00177   0.00110   3.13828
   D132       3.12648   0.00008  -0.00027  -0.00289  -0.00317   3.12331
   D133      -0.01127   0.00004  -0.00062  -0.00064  -0.00129  -0.01257
   D134       0.00780  -0.00007   0.00051  -0.00722  -0.00670   0.00110
   D135      -3.12995  -0.00011   0.00016  -0.00497  -0.00482  -3.13477
   D136       0.00268   0.00000   0.00051  -0.00125  -0.00077   0.00191
   D137      -2.95303  -0.00027  -0.00488  -0.02887  -0.03406  -2.98709
   D138      -3.14069  -0.00004   0.00048   0.00181   0.00237  -3.13832
   D139       0.18679  -0.00031  -0.00491  -0.02581  -0.03093   0.15586
   D140      -0.00648   0.00008  -0.00022   0.00677   0.00653   0.00005
   D141       3.13818   0.00003  -0.00041   0.00171   0.00122   3.13941
   D142       3.13127   0.00012   0.00013   0.00451   0.00465   3.13592
   D143      -0.00725   0.00007  -0.00006  -0.00055  -0.00067  -0.00792
   D144       0.00234  -0.00005  -0.00017  -0.00338  -0.00352  -0.00118
   D145       2.94790   0.00079   0.00605   0.02813   0.03394   2.98184
   D146       3.14080   0.00000   0.00002   0.00179   0.00188  -3.14050
   D147      -0.19683   0.00083   0.00625   0.03330   0.03935  -0.15747
   D148      -1.05858  -0.00119  -0.00307  -0.01116  -0.01464  -1.07323
   D149       1.08398   0.00116   0.00446   0.02400   0.02875   1.11273
   D150       3.04993   0.00086   0.00594   0.03329   0.03954   3.08947
   D151       2.30932  -0.00194  -0.00989  -0.04590  -0.05630   2.25303
   D152      -1.83129   0.00041  -0.00236  -0.01074  -0.01291  -1.84420
   D153       0.13465   0.00011  -0.00088  -0.00144  -0.00211   0.13254
   D154      -0.42517   0.00116  -0.01425   0.01286   0.00039  -0.42477
   D155       1.84773   0.00250   0.00086   0.05685   0.05742   1.90515
   D156       0.62706   0.00073   0.02147   0.02527   0.04687   0.67393
   D157      -1.69853  -0.00110   0.00904  -0.01192  -0.00126  -1.69979
   D158      -0.31414   0.00416  -0.00020   0.03225   0.03147  -0.28267
   D159      -2.43463   0.00122  -0.00831  -0.00912  -0.01809  -2.45272
   D160       1.87555   0.00176  -0.00849  -0.01382  -0.02357   1.85198
   D161       1.89777  -0.00083   0.01241   0.03399   0.04757   1.94535
   D162      -0.22272  -0.00377   0.00430  -0.00738  -0.00199  -0.22471
   D163      -2.19573  -0.00323   0.00412  -0.01209  -0.00746  -2.20319
         Item               Value     Threshold  Converged?
 Maximum Force            0.015522     0.000450     NO 
 RMS     Force            0.001888     0.000300     NO 
 Maximum Displacement     0.298790     0.001800     NO 
 RMS     Displacement     0.063532     0.001200     NO 
 Predicted change in Energy=-4.086525D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.858879   -2.357592    3.228695
      2          6           0       -2.487398   -3.404338    2.144728
      3          6           0       -1.281352   -3.001509    1.344472
      4          6           0       -1.152024   -2.067767    0.329296
      5          7           0        0.026923   -3.449830    1.594705
      6          6           0        0.892304   -2.802012    0.751337
      7          7           0        0.200118   -1.943131   -0.019691
      8          6           0       -4.384913    0.403119    1.095013
      9          6           0       -5.087139    0.880556   -0.215281
     10          6           0       -4.933816   -0.118818   -1.380541
     11          6           0       -3.486604   -0.264778   -1.852365
     12          8           0       -2.744242    0.810762   -1.881001
     13          8           0       -3.020568   -1.435119   -2.140026
     14          6           0       -1.476713    4.463637    2.517775
     15          6           0       -1.467509    4.354648    0.959449
     16          6           0       -0.487749    3.351434    0.427415
     17          6           0       -0.688929    2.170959   -0.267812
     18          7           0        0.904501    3.440620    0.606830
     19          6           0        1.495997    2.343794    0.037488
     20          7           0        0.549863    1.541360   -0.487948
     21          6           0        5.752199    0.458284    2.205055
     22          6           0        6.044346   -0.204633    0.825096
     23          6           0        4.839277   -0.305643   -0.070763
     24          6           0        3.481596   -0.387409    0.208706
     25          7           0        4.914581   -0.365063   -1.471557
     26          6           0        3.650904   -0.475780   -1.992105
     27          7           0        2.756825   -0.490885   -0.990485
     28          1           0       -3.763634   -2.674234    3.759594
     29          1           0       -3.049224   -1.378204    2.780904
     30          1           0       -2.054251   -2.244897    3.967571
     31          1           0       -3.333336   -3.525575    1.455882
     32          1           0       -2.322096   -4.386411    2.612713
     33          1           0       -1.927043   -1.549328   -0.206145
     34          1           0        0.279814   -4.162035    2.269817
     35          1           0        1.953774   -2.981118    0.706407
     36          1           0       -3.942543   -0.589359    0.946779
     37          1           0       -5.092898    0.320201    1.929056
     38          1           0       -3.580656    1.082430    1.405907
     39          1           0       -6.157076    1.051972   -0.029297
     40          1           0       -4.662741    1.839843   -0.537893
     41          1           0       -5.292290   -1.114257   -1.087932
     42          1           0       -5.541168    0.198660   -2.242777
     43          1           0       -0.780541    3.752529    2.979983
     44          1           0       -2.471388    4.246819    2.920343
     45          1           0       -1.200155    5.468809    2.855176
     46          1           0       -2.458379    4.049913    0.603926
     47          1           0       -1.276077    5.338457    0.505391
     48          1           0       -1.618811    1.754591   -0.638163
     49          1           0        1.387591    4.200024    1.072058
     50          1           0        2.557275    2.161754    0.033874
     51          1           0        4.706616    0.770456    2.299010
     52          1           0        5.965552   -0.227842    3.030635
     53          1           0        6.370090    1.349857    2.350891
     54          1           0        6.449966   -1.215602    0.983063
     55          1           0        6.832025    0.354626    0.299318
     56          1           0        2.989570   -0.380288    1.166544
     57          1           0        5.771776   -0.335954   -2.012861
     58          1           0        3.423854   -0.537949   -3.044763
     59          8           0       -0.687298   -0.389759   -2.455514
     60          1           0       -1.285620   -1.193705   -2.573003
     61          1           0       -1.346198    0.390389   -2.422374
     62         29           0        0.773580   -0.381726   -1.128422
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1722907      0.1009620      0.0859198
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3272.2295019573 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20552 LenP2D=   78040.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.44D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999902   -0.013491   -0.003532   -0.001399 Ang=  -1.61 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.94006278     A.U. after   20 cycles
            NFock= 20  Conv=0.79D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20552 LenP2D=   78040.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000903248   -0.002582728   -0.001228820
      3        6           0.002189500    0.003226528   -0.000267496
      4        6           0.000637905   -0.002802438    0.001454150
      5        7          -0.000759092    0.000145225   -0.001078675
      6        6          -0.000220008    0.000358978    0.000068696
      7        7           0.000196422   -0.004334870    0.000493242
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000889679    0.003801629    0.000926854
     10        6          -0.001802219   -0.003960695   -0.000853547
     11        6          -0.003392909   -0.001200702    0.005559101
     12        8          -0.000152936    0.009868386   -0.005885768
     13        8          -0.001535822   -0.004730794   -0.002832399
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.001655905    0.000631431   -0.001691145
     16        6           0.001785093   -0.002533622   -0.001384320
     17        6          -0.001474203   -0.000221694    0.001550642
     18        7          -0.000603883   -0.000445123   -0.001028732
     19        6          -0.001247556   -0.000161498    0.001548083
     20        7           0.003823684    0.003359020   -0.001765584
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.001936595   -0.000724857   -0.000556292
     23        6          -0.004628484   -0.000022917   -0.000210478
     24        6           0.002024407   -0.000773356   -0.000821778
     25        7           0.000549214   -0.001068911   -0.000072230
     26        6          -0.000527592   -0.000471324    0.000134176
     27        7           0.004046633    0.001565258    0.004112945
     28        1          -0.000352596    0.000126522    0.000319475
     29        1          -0.000012950   -0.000442102    0.000011294
     30        1          -0.000220137   -0.000196618   -0.000143523
     31        1           0.000535736   -0.000140085    0.000709617
     32        1          -0.000361403    0.000938764   -0.000360421
     33        1          -0.000849757    0.000187389   -0.000195147
     34        1           0.000234641    0.000276673   -0.000395757
     35        1          -0.000033122    0.000102806    0.000425045
     36        1           0.000112376   -0.000359645    0.000281703
     37        1          -0.000118862    0.000467763   -0.000079829
     38        1           0.000008875    0.000146612   -0.000440405
     39        1           0.000973486   -0.001122311    0.000014438
     40        1          -0.000934246   -0.000376395    0.000373108
     41        1          -0.000246804    0.000354110   -0.001308125
     42        1           0.001051670    0.000959150    0.000973934
     43        1          -0.000233188   -0.000077947   -0.000134529
     44        1          -0.000333159    0.000190374   -0.000294712
     45        1           0.000197068    0.000227003   -0.000169930
     46        1           0.000853906    0.000576915   -0.000238958
     47        1          -0.000129619   -0.000354861    0.001339076
     48        1           0.000530655    0.000403184    0.000038644
     49        1           0.000097410   -0.000423455   -0.000452577
     50        1           0.000091807    0.000447326   -0.000390110
     51        1           0.000090230    0.000086279   -0.000147124
     52        1           0.000152748   -0.000279584   -0.000018374
     53        1           0.000363873   -0.000022454   -0.000140477
     54        1           0.000118878    0.001036533   -0.000203565
     55        1          -0.000631946   -0.000218643    0.000703328
     56        1          -0.000320268    0.000221345    0.000122044
     57        1          -0.000609622    0.000002792   -0.000146882
     58        1           0.000343569    0.000364430   -0.000082928
     59        8           0.030084029   -0.011195561    0.002626595
     60        1          -0.005133437    0.006507696    0.003476509
     61        1          -0.014418098    0.002542370    0.004961757
     62       29          -0.009668655    0.002805185   -0.008737159
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.030084029 RMS     0.003263752

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.014706772 RMS     0.001430729
 Search for a local minimum.
 Step number   9 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    8    9
 DE= -5.16D-03 DEPred=-4.09D-03 R= 1.26D+00
 TightC=F SS=  1.41D+00  RLast= 4.16D-01 DXNew= 4.5205D+00 1.2494D+00
 Trust test= 1.26D+00 RLast= 4.16D-01 DXMaxT set to 2.69D+00
 ITU=  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00305   0.00320   0.00332   0.00348   0.00370
     Eigenvalues ---    0.00477   0.00639   0.00820   0.00904   0.00987
     Eigenvalues ---    0.01056   0.01460   0.01542   0.01638   0.01676
     Eigenvalues ---    0.01700   0.01834   0.02033   0.02045   0.02203
     Eigenvalues ---    0.02276   0.02293   0.02330   0.02347   0.02353
     Eigenvalues ---    0.02391   0.02413   0.02447   0.02490   0.02549
     Eigenvalues ---    0.02596   0.02655   0.02725   0.02728   0.02735
     Eigenvalues ---    0.03502   0.03811   0.03909   0.03963   0.04031
     Eigenvalues ---    0.04082   0.04287   0.04662   0.04895   0.05246
     Eigenvalues ---    0.05279   0.05290   0.05341   0.05351   0.05359
     Eigenvalues ---    0.05433   0.05450   0.05461   0.05471   0.05563
     Eigenvalues ---    0.05593   0.05662   0.06884   0.07255   0.08358
     Eigenvalues ---    0.09195   0.09418   0.09664   0.09707   0.10009
     Eigenvalues ---    0.11158   0.11842   0.12228   0.12361   0.12754
     Eigenvalues ---    0.12883   0.13011   0.13020   0.13076   0.15159
     Eigenvalues ---    0.15606   0.15875   0.15947   0.15968   0.15985
     Eigenvalues ---    0.15995   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16012
     Eigenvalues ---    0.16023   0.16149   0.16218   0.19757   0.20617
     Eigenvalues ---    0.21469   0.22044   0.22326   0.22426   0.22594
     Eigenvalues ---    0.22727   0.22772   0.22908   0.23288   0.23460
     Eigenvalues ---    0.23971   0.24325   0.24752   0.24782   0.24833
     Eigenvalues ---    0.25882   0.27993   0.28820   0.29025   0.29139
     Eigenvalues ---    0.29497   0.30177   0.32162   0.32498   0.32787
     Eigenvalues ---    0.37131   0.37211   0.37226   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37231
     Eigenvalues ---    0.37235   0.37260   0.37685   0.42845   0.43255
     Eigenvalues ---    0.43609   0.44173   0.46915   0.47071   0.47522
     Eigenvalues ---    0.47688   0.47689   0.47917   0.50463   0.50561
     Eigenvalues ---    0.50987   0.57755   0.58367   0.58560   0.59748
     Eigenvalues ---    0.59811   0.60060   0.74832   0.765201000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.31845526D-03 EMin= 3.05147329D-03
 Quartic linear search produced a step of  0.93247.
 Iteration  1 RMS(Cart)=  0.10335865 RMS(Int)=  0.00246575
 Iteration  2 RMS(Cart)=  0.00498626 RMS(Int)=  0.00053304
 Iteration  3 RMS(Cart)=  0.00001119 RMS(Int)=  0.00053299
 New curvilinear step failed, DQL= 5.87D-08 SP=-1.58D-01.
 ITry= 1 IFail=1 DXMaxC= 5.46D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09862959 RMS(Int)=  0.00227170
 Iteration  2 RMS(Cart)=  0.00459020 RMS(Int)=  0.00051147
 Iteration  3 RMS(Cart)=  0.00000973 RMS(Int)=  0.00051144
 New curvilinear step failed, DQL= 5.42D-08 SP=-1.20D-01.
 ITry= 2 IFail=1 DXMaxC= 5.20D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09394513 RMS(Int)=  0.00209039
 Iteration  2 RMS(Cart)=  0.00422001 RMS(Int)=  0.00049452
 Iteration  3 RMS(Cart)=  0.00000854 RMS(Int)=  0.00049450
 New curvilinear step failed, DQL= 5.16D-08 SP=-9.33D-02.
 ITry= 3 IFail=1 DXMaxC= 4.93D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08931227 RMS(Int)=  0.00192177
 Iteration  2 RMS(Cart)=  0.00387525 RMS(Int)=  0.00048141
 Iteration  3 RMS(Cart)=  0.00000757 RMS(Int)=  0.00048139
 New curvilinear step failed, DQL= 5.00D-08 SP=-6.99D-02.
 ITry= 4 IFail=1 DXMaxC= 4.66D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08472806 RMS(Int)=  0.00176551
 Iteration  2 RMS(Cart)=  0.00355644 RMS(Int)=  0.00047131
 Iteration  3 RMS(Cart)=  0.00000680 RMS(Int)=  0.00047130
 New curvilinear step failed, DQL= 4.81D-08 SP=-4.51D-02.
 ITry= 5 IFail=1 DXMaxC= 4.40D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08020065 RMS(Int)=  0.00162144
 Iteration  2 RMS(Cart)=  0.00326301 RMS(Int)=  0.00046344
 Iteration  3 RMS(Cart)=  0.00000616 RMS(Int)=  0.00046344
 New curvilinear step failed, DQL= 4.64D-08 SP=-3.78D-02.
 ITry= 6 IFail=1 DXMaxC= 4.13D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07575086 RMS(Int)=  0.00148955
 Iteration  2 RMS(Cart)=  0.00299339 RMS(Int)=  0.00045708
 Iteration  3 RMS(Cart)=  0.00000503 RMS(Int)=  0.00045708
 Iteration  4 RMS(Cart)=  0.00000061 RMS(Int)=  0.00045708
 ITry= 7 IFail=0 DXMaxC= 3.86D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042   0.00014   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066  -0.00147   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21175  -0.00068   0.00000   0.00000   0.00000   6.21175
    X8       -8.44795  -0.00050   0.00000   0.00000   0.00000  -8.44795
    Y8        1.27809   0.00142   0.00000   0.00000   0.00000   1.27809
    Z8        1.69547   0.00045   0.00000   0.00000   0.00000   1.69547
   X14       -2.73342  -0.00045   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96345   0.00089   0.00000   0.00000   0.00000   8.96345
   Z14        3.83787  -0.00151   0.00000   0.00000   0.00000   3.83787
   X21       10.66065   0.00121   0.00000   0.00000   0.00000  10.66065
   Y21        0.91710  -0.00016   0.00000   0.00000   0.00000   0.91710
   Z21        4.16702   0.00019   0.00000   0.00000   0.00000   4.16702
    R1        2.93283   0.00142   0.00361   0.00549   0.00564   2.93847
    R2        2.07069   0.00043   0.00088   0.00107   0.00135   2.07204
    R3        2.06659  -0.00039   0.00201  -0.00119   0.00160   2.06819
    R4        2.07532  -0.00028   0.00173  -0.00110   0.00128   2.07660
    R5        2.83914   0.00135   0.00262   0.00489   0.00454   2.84368
    R6        2.07424  -0.00084   0.00082  -0.00252  -0.00019   2.07406
    R7        2.07939  -0.00103   0.00117  -0.00339  -0.00019   2.07920
    R8        2.61792  -0.00232   0.00344  -0.00227   0.00262   2.62054
    R9        2.65585  -0.00066   0.00288  -0.00355   0.00138   2.65724
   R10        2.64940   0.00006   0.00276   0.00157   0.00344   2.65285
   R11        2.03190   0.00078   0.00013   0.00355   0.00155   2.03345
   R12        2.59094  -0.00061   0.00187  -0.00098   0.00137   2.59231
   R13        1.91504  -0.00042   0.00123  -0.00100   0.00083   1.91586
   R14        2.54327  -0.00078   0.00484  -0.00202   0.00403   2.54730
   R15        2.03601  -0.00006   0.00006  -0.00025  -0.00004   2.03597
   R16        3.77762   0.00296  -0.01422   0.04228   0.00272   3.78034
   R17        2.95060  -0.00010   0.00967  -0.00235   0.00870   2.95930
   R18        2.07240   0.00036   0.00201   0.00085   0.00242   2.07482
   R19        2.07332   0.00002   0.00195  -0.00009   0.00182   2.07514
   R20        2.07435  -0.00001   0.00098  -0.00051   0.00081   2.07516
   R21        2.91538   0.00111   0.00695   0.00559   0.00925   2.92463
   R22        2.07762  -0.00117  -0.00011  -0.00401  -0.00171   2.07591
   R23        2.07390  -0.00084   0.00114  -0.00313  -0.00011   2.07379
   R24        2.88970  -0.00080   0.00680  -0.00055   0.00667   2.89638
   R25        2.07442  -0.00066   0.00067  -0.00206  -0.00015   2.07427
   R26        2.08138  -0.00112  -0.00079  -0.00408  -0.00242   2.07896
   R27        2.47020   0.00658   0.01012   0.00736   0.01251   2.48271
   R28        2.44180   0.00403  -0.00576   0.00494  -0.00466   2.43714
   R29        2.94235   0.00228  -0.07382   0.10249  -0.03222   2.91012
   R30        3.40979   0.00225  -0.09558   0.09396  -0.05812   3.35167
   R31        2.95205   0.00081   0.00814   0.00440   0.00982   2.96188
   R32        2.07351  -0.00016   0.00153  -0.00074   0.00140   2.07491
   R33        2.06875   0.00017   0.00056   0.00038   0.00064   2.06939
   R34        2.07069   0.00023   0.00125   0.00051   0.00140   2.07209
   R35        2.83423   0.00085   0.00279   0.00345   0.00431   2.83854
   R36        2.07102  -0.00086   0.00006  -0.00268  -0.00101   2.07001
   R37        2.07930  -0.00098   0.00059  -0.00331  -0.00073   2.07856
   R38        2.61666  -0.00224   0.00342  -0.00334   0.00204   2.61870
   R39        2.65808  -0.00068   0.00293  -0.00347   0.00150   2.65958
   R40        2.65872  -0.00023   0.00275   0.00001   0.00288   2.66160
   R41        2.04859  -0.00063   0.00185  -0.00354   0.00044   2.04903
   R42        2.58902  -0.00147   0.00263  -0.00177   0.00201   2.59103
   R43        1.91461  -0.00046   0.00136  -0.00108   0.00093   1.91553
   R44        2.54598  -0.00128   0.00494  -0.00328   0.00373   2.54971
   R45        2.03483  -0.00001  -0.00026   0.00004  -0.00025   2.03458
   R46        3.85361   0.00017  -0.03499   0.01646  -0.02829   3.82532
   R47        2.94524  -0.00034   0.00509  -0.00042   0.00485   2.95009
   R48        2.06968  -0.00006   0.00137  -0.00065   0.00128   2.07096
   R49        2.06825   0.00017   0.00100   0.00045   0.00108   2.06934
   R50        2.06833   0.00019   0.00085   0.00049   0.00103   2.06936
   R51        2.84400   0.00031   0.00311   0.00170   0.00392   2.84792
   R52        2.08002  -0.00095   0.00059  -0.00319  -0.00069   2.07933
   R53        2.07840  -0.00092   0.00060  -0.00303  -0.00061   2.07779
   R54        2.62399  -0.00249   0.00441  -0.00430   0.00285   2.62684
   R55        2.65332  -0.00025   0.00144  -0.00113   0.00085   2.65417
   R56        2.65509  -0.00149   0.00060  -0.00416  -0.00083   2.65426
   R57        2.03494   0.00028   0.00010   0.00061   0.00034   2.03528
   R58        2.59114  -0.00146   0.00274  -0.00148   0.00205   2.59318
   R59        1.91660  -0.00045   0.00145  -0.00116   0.00098   1.91758
   R60        2.53734  -0.00052   0.00320  -0.00114   0.00281   2.54015
   R61        2.03837  -0.00004   0.00057  -0.00026   0.00047   2.03884
   R62        3.76250   0.00193  -0.01713   0.02116  -0.00852   3.75399
   R63        1.90677   0.00035   0.01182  -0.01430   0.00664   1.91342
   R64        1.93074   0.01471   0.01286   0.02751   0.02471   1.95545
   R65        3.72971  -0.00932  -0.08739  -0.05357  -0.10878   3.62093
    A1        1.91892   0.00041  -0.00279   0.00220  -0.00187   1.91704
    A2        1.93874  -0.00031  -0.00045  -0.00271  -0.00151   1.93722
    A3        1.94309  -0.00013   0.00218  -0.00091   0.00188   1.94496
    A4        1.88964  -0.00007   0.00050  -0.00011   0.00038   1.89002
    A5        1.88456  -0.00013   0.00108  -0.00019   0.00099   1.88554
    A6        1.88716   0.00023  -0.00048   0.00180   0.00021   1.88737
    A7        1.96419   0.00006  -0.00124   0.00196  -0.00051   1.96368
    A8        1.90535  -0.00017  -0.00463   0.00067  -0.00436   1.90099
    A9        1.91863  -0.00006  -0.00037  -0.00471  -0.00228   1.91635
   A10        1.89020   0.00009  -0.00557   0.00299  -0.00441   1.88579
   A11        1.92329   0.00016  -0.00130   0.00017  -0.00122   1.92207
   A12        1.85887  -0.00009   0.01390  -0.00111   0.01347   1.87234
   A13        2.27310  -0.00053  -0.00383   0.00434  -0.00202   2.27108
   A14        2.17352   0.00075   0.00452  -0.00070   0.00409   2.17761
   A15        1.83235  -0.00018  -0.00086  -0.00153  -0.00141   1.83094
   A16        1.90960   0.00046   0.00133   0.00266   0.00226   1.91186
   A17        2.24287  -0.00063  -0.00548  -0.00500  -0.00768   2.23519
   A18        2.12744   0.00018   0.00238   0.00393   0.00373   2.13117
   A19        1.90425   0.00041   0.00069   0.00085   0.00100   1.90525
   A20        2.18352   0.00012  -0.00118   0.00171  -0.00050   2.18302
   A21        2.19486  -0.00053   0.00027  -0.00223  -0.00063   2.19424
   A22        1.90637  -0.00045   0.00040   0.00182   0.00117   1.90754
   A23        2.17601  -0.00005   0.00194  -0.00233   0.00098   2.17700
   A24        2.20050   0.00051  -0.00231   0.00063  -0.00208   2.19842
   A25        1.87202  -0.00024  -0.00140  -0.00388  -0.00296   1.86906
   A26        2.07620   0.00055  -0.00926   0.01189  -0.00433   2.07187
   A27        2.30322  -0.00036   0.00784  -0.00958   0.00370   2.30692
   A28        1.92273   0.00063  -0.00092   0.00647   0.00164   1.92437
   A29        1.95070  -0.00034  -0.00085  -0.00348  -0.00219   1.94851
   A30        1.95839  -0.00070  -0.00023  -0.00671  -0.00292   1.95547
   A31        1.86989   0.00005  -0.00249   0.00273  -0.00139   1.86850
   A32        1.87842   0.00007   0.00418   0.00097   0.00451   1.88293
   A33        1.87995   0.00033   0.00041   0.00046   0.00062   1.88058
   A34        1.97259  -0.00184  -0.00617  -0.00659  -0.00879   1.96380
   A35        1.92133   0.00068   0.00270  -0.00139   0.00210   1.92343
   A36        1.91776   0.00040  -0.00944   0.00415  -0.00806   1.90970
   A37        1.90232   0.00028   0.00756  -0.00628   0.00505   1.90737
   A38        1.88153   0.00077  -0.01007   0.00730  -0.00748   1.87406
   A39        1.86479  -0.00022   0.01690   0.00349   0.01840   1.88319
   A40        1.97028  -0.00362  -0.01922  -0.01770  -0.02634   1.94393
   A41        1.93225   0.00112  -0.00597   0.00686  -0.00381   1.92844
   A42        1.92812   0.00082   0.00276  -0.00284   0.00169   1.92981
   A43        1.88047   0.00090  -0.00714   0.00596  -0.00541   1.87506
   A44        1.88372   0.00137   0.01208   0.00467   0.01386   1.89758
   A45        1.86500  -0.00043   0.02041   0.00433   0.02217   1.88718
   A46        2.05522   0.00053  -0.02251   0.01305  -0.01708   2.03814
   A47        2.09034  -0.00103   0.00251  -0.00107   0.00233   2.09267
   A48        2.13593   0.00052   0.01862  -0.00861   0.01398   2.14991
   A49        1.87067  -0.00367  -0.04446   0.00073  -0.04361   1.82707
   A50        1.85358   0.00109  -0.00842   0.00702  -0.00669   1.84689
   A51        1.95115   0.00005  -0.00118   0.00038  -0.00110   1.95005
   A52        1.93731  -0.00044  -0.00050  -0.00376  -0.00194   1.93537
   A53        1.94945  -0.00025  -0.00082  -0.00188  -0.00152   1.94794
   A54        1.86839   0.00024   0.00286   0.00228   0.00370   1.87209
   A55        1.88038   0.00019  -0.00152   0.00237  -0.00066   1.87972
   A56        1.87315   0.00025   0.00139   0.00096   0.00186   1.87501
   A57        1.98710  -0.00108  -0.00479  -0.00408  -0.00608   1.98102
   A58        1.91524   0.00019  -0.00379   0.00066  -0.00369   1.91155
   A59        1.92868  -0.00002  -0.00136  -0.00440  -0.00326   1.92542
   A60        1.86456   0.00046  -0.00358   0.00373  -0.00227   1.86230
   A61        1.91562   0.00067  -0.00058   0.00319   0.00055   1.91617
   A62        1.84632  -0.00013   0.01568   0.00158   0.01637   1.86268
   A63        2.28292  -0.00027  -0.00376   0.00067  -0.00368   2.27924
   A64        2.16390  -0.00017   0.00481  -0.00110   0.00446   2.16835
   A65        1.83579   0.00043  -0.00145   0.00033  -0.00147   1.83432
   A66        1.90936  -0.00074   0.00142  -0.00030   0.00161   1.91097
   A67        2.24412   0.00028   0.00292  -0.00512   0.00069   2.24482
   A68        2.12932   0.00047  -0.00452   0.00563  -0.00243   2.12688
   A69        1.90029   0.00026   0.00167   0.00032   0.00183   1.90212
   A70        2.18713   0.00020  -0.00181   0.00151  -0.00122   2.18590
   A71        2.19570  -0.00046   0.00011  -0.00180  -0.00063   2.19507
   A72        1.91315  -0.00069  -0.00090   0.00008  -0.00071   1.91243
   A73        2.16791   0.00009   0.00177  -0.00105   0.00127   2.16917
   A74        2.20203   0.00060  -0.00089   0.00110  -0.00053   2.20151
   A75        1.86584   0.00074  -0.00064  -0.00043  -0.00116   1.86468
   A76        2.17456  -0.00251  -0.00964  -0.01184  -0.01506   2.15950
   A77        2.22323   0.00167   0.00373   0.00925   0.00682   2.23005
   A78        1.95642   0.00006   0.00150   0.00085   0.00178   1.95820
   A79        1.94410  -0.00030   0.00008  -0.00212  -0.00069   1.94341
   A80        1.93760  -0.00037  -0.00019  -0.00302  -0.00137   1.93623
   A81        1.87557   0.00023  -0.00099   0.00286   0.00011   1.87568
   A82        1.87060   0.00019  -0.00082   0.00158  -0.00028   1.87032
   A83        1.87560   0.00022   0.00033   0.00012   0.00046   1.87606
   A84        1.98833  -0.00132  -0.00564  -0.00557  -0.00756   1.98077
   A85        1.90993   0.00030  -0.00123   0.00031  -0.00130   1.90863
   A86        1.91902   0.00014  -0.00180  -0.00194  -0.00270   1.91632
   A87        1.89532   0.00060  -0.00256   0.00429  -0.00099   1.89433
   A88        1.89972   0.00060  -0.00210   0.00317  -0.00099   1.89872
   A89        1.84598  -0.00023   0.01502   0.00025   0.01517   1.86116
   A90        2.30106  -0.00013  -0.00108  -0.00017  -0.00083   2.30022
   A91        2.15768  -0.00085   0.00264  -0.00355   0.00095   2.15863
   A92        1.82425   0.00098  -0.00148   0.00368  -0.00006   1.82418
   A93        1.91445  -0.00067   0.00139  -0.00216   0.00060   1.91506
   A94        2.24643   0.00055  -0.00432   0.00226  -0.00346   2.24297
   A95        2.12231   0.00013   0.00293  -0.00009   0.00285   2.12516
   A96        1.91000  -0.00065   0.00091  -0.00336  -0.00040   1.90960
   A97        2.18534   0.00075  -0.00159   0.00410   0.00003   2.18537
   A98        2.18783  -0.00010   0.00067  -0.00066   0.00039   2.18822
   A99        1.90857  -0.00040  -0.00012   0.00015   0.00014   1.90871
   A100       2.17625  -0.00016   0.00259  -0.00230   0.00156   2.17781
   A101       2.19837   0.00056  -0.00248   0.00216  -0.00172   2.19665
   A102       1.86751   0.00073  -0.00068   0.00167  -0.00029   1.86722
   A103       2.17599   0.00114   0.01249   0.00649   0.01508   2.19107
   A104       2.22809  -0.00182  -0.00632  -0.00621  -0.00978   2.21831
   A105       1.80262  -0.00706  -0.04827  -0.06058  -0.07266   1.72996
   A106       2.11817   0.00335   0.03454   0.01446   0.03996   2.15813
   A107       2.04028   0.00304   0.04962   0.02433   0.05794   2.09822
   A108       2.27682   0.00478   0.02399   0.03906   0.04190   2.31872
   A109       2.49226   0.00487   0.04738   0.05013   0.06882   2.56108
   A110       2.13048   0.00207   0.05024   0.01596   0.05681   2.18730
   A111       1.77675  -0.00160  -0.02686  -0.01951  -0.03309   1.74366
   A112       1.72887  -0.00061  -0.02550   0.00100  -0.02381   1.70506
   A113       1.71047  -0.00042  -0.01293  -0.00070  -0.01251   1.69796
   A114       1.70502  -0.00078   0.00122  -0.00105   0.00032   1.70534
   A115       2.47131   0.00242   0.03831   0.01268   0.04227   2.51358
    D1        3.10396  -0.00008  -0.00685   0.00243  -0.00588   3.09808
    D2        1.00471  -0.00012   0.00421  -0.00306   0.00294   1.00765
    D3       -1.02835   0.00013  -0.00968   0.00057  -0.00948  -1.03783
    D4        1.01270  -0.00007  -0.00536   0.00286  -0.00417   1.00853
    D5       -1.08656  -0.00010   0.00570  -0.00262   0.00465  -1.08190
    D6       -3.11962   0.00014  -0.00819   0.00101  -0.00777  -3.12739
    D7       -1.09153  -0.00005  -0.00593   0.00304  -0.00468  -1.09620
    D8        3.09241  -0.00009   0.00513  -0.00244   0.00415   3.09655
    D9        1.05935   0.00015  -0.00876   0.00119  -0.00828   1.05107
   D10       -1.33011   0.00001   0.00621  -0.01721  -0.00073  -1.33085
   D11        1.69770   0.00052   0.00395   0.01113   0.00834   1.70604
   D12        0.77785  -0.00010  -0.00424  -0.01310  -0.00948   0.76837
   D13       -2.47752   0.00041  -0.00650   0.01524  -0.00041  -2.47793
   D14        2.80480  -0.00007   0.00853  -0.01262   0.00347   2.80827
   D15       -0.45056   0.00044   0.00627   0.01572   0.01254  -0.43802
   D16        3.03559   0.00028   0.00841   0.00679   0.01113   3.04671
   D17       -0.19282   0.00045  -0.01982   0.02805  -0.00851  -0.20133
   D18       -0.00904  -0.00020   0.01002  -0.01733   0.00312  -0.00592
   D19        3.04574  -0.00004  -0.01821   0.00393  -0.01652   3.02922
   D20       -3.05428  -0.00025  -0.00571  -0.00582  -0.00804  -3.06232
   D21        0.12132  -0.00026   0.00201  -0.01584  -0.00434   0.11698
   D22       -0.00252   0.00012  -0.00776   0.01689  -0.00100  -0.00352
   D23       -3.11011   0.00010  -0.00004   0.00687   0.00270  -3.10741
   D24        0.01749   0.00022  -0.00878   0.01161  -0.00418   0.01331
   D25       -2.88758   0.00046   0.00041   0.01911   0.00784  -2.87974
   D26       -3.04410   0.00012   0.01753  -0.00746   0.01474  -3.02937
   D27        0.33401   0.00036   0.02672   0.00004   0.02675   0.36077
   D28        0.01363   0.00002   0.00257  -0.01027  -0.00158   0.01205
   D29       -3.10275  -0.00023   0.00113  -0.01512  -0.00492  -3.10768
   D30        3.12094   0.00004  -0.00524  -0.00007  -0.00530   3.11564
   D31        0.00456  -0.00021  -0.00668  -0.00492  -0.00864  -0.00409
   D32       -0.01890  -0.00013   0.00373  -0.00067   0.00351  -0.01540
   D33        2.84333  -0.00024  -0.01052  -0.00523  -0.01254   2.83079
   D34        3.09704   0.00011   0.00528   0.00421   0.00696   3.10400
   D35       -0.32392   0.00001  -0.00897  -0.00035  -0.00909  -0.33300
   D36        1.06815   0.00054   0.01908   0.01304   0.02425   1.09240
   D37        2.94230  -0.00028   0.00586   0.00470   0.00627   2.94857
   D38       -0.76544   0.00122   0.01739   0.00831   0.02234  -0.74310
   D39       -1.76775   0.00078   0.03333   0.02052   0.04142  -1.72633
   D40        0.10640  -0.00004   0.02011   0.01217   0.02344   0.12984
   D41        2.68185   0.00146   0.03164   0.01579   0.03951   2.72136
   D42       -0.04074   0.00008  -0.02242  -0.00647  -0.02489  -0.06563
   D43        2.09091  -0.00034  -0.01497  -0.02021  -0.02299   2.06793
   D44       -2.14314   0.00004   0.00164  -0.01430  -0.00412  -2.14726
   D45       -2.11747  -0.00018  -0.01814  -0.01193  -0.02282  -2.14029
   D46        0.01419  -0.00060  -0.01069  -0.02567  -0.02092  -0.00674
   D47        2.06332  -0.00022   0.00592  -0.01976  -0.00206   2.06126
   D48        2.05172   0.00014  -0.01790  -0.00525  -0.01999   2.03173
   D49       -2.09981  -0.00029  -0.01045  -0.01899  -0.01809  -2.11790
   D50       -0.05068   0.00010   0.00616  -0.01308   0.00077  -0.04991
   D51       -1.14787   0.00046   0.01898   0.02483   0.02867  -1.11921
   D52        0.96190  -0.00009  -0.00858   0.02517   0.00151   0.96341
   D53        3.02432   0.00059   0.01467   0.03305   0.02773   3.05205
   D54        2.99305   0.00063   0.01420   0.03568   0.02833   3.02138
   D55       -1.18037   0.00009  -0.01336   0.03601   0.00118  -1.17919
   D56        0.88206   0.00077   0.00989   0.04389   0.02739   0.90945
   D57        0.97507   0.00033  -0.00430   0.03093   0.00802   0.98308
   D58        3.08484  -0.00022  -0.03186   0.03127  -0.01914   3.06570
   D59       -1.13592   0.00046  -0.00861   0.03915   0.00708  -1.12884
   D60       -0.66581  -0.00117  -0.05187  -0.09652  -0.09042  -0.75623
   D61        2.41478  -0.00068  -0.08840  -0.03610  -0.10239   2.31239
   D62       -2.80480  -0.00087  -0.02603  -0.09791  -0.06554  -2.87034
   D63        0.27579  -0.00038  -0.06256  -0.03749  -0.07750   0.19829
   D64        1.47025  -0.00152  -0.05222  -0.10834  -0.09581   1.37444
   D65       -1.73234  -0.00103  -0.08876  -0.04792  -0.10778  -1.84012
   D66       -3.12023  -0.00226  -0.01009  -0.04754  -0.02994   3.13302
   D67        0.08406  -0.00271   0.02769  -0.10996  -0.01706   0.06700
   D68       -3.09653   0.00184   0.01661   0.01555   0.02226  -3.07428
   D69       -0.01886   0.00235  -0.02222   0.07967   0.00834  -0.01052
   D70       -0.53623   0.00045  -0.06194   0.10120  -0.02099  -0.55722
   D71        0.20950   0.00062   0.01420  -0.00897   0.01123   0.22072
   D72       -0.03635  -0.00013  -0.00794  -0.01614  -0.01439  -0.05074
   D73        2.05226  -0.00013  -0.01850  -0.01360  -0.02387   2.02839
   D74       -2.20147  -0.00019  -0.00246  -0.01386  -0.00806  -2.20954
   D75       -2.12122  -0.00017  -0.01043  -0.01673  -0.01704  -2.13826
   D76       -0.03261  -0.00018  -0.02100  -0.01419  -0.02652  -0.05913
   D77        1.99684  -0.00024  -0.00496  -0.01445  -0.01071   1.98613
   D78        2.07219  -0.00003  -0.01131  -0.01414  -0.01707   2.05513
   D79       -2.12239  -0.00003  -0.02187  -0.01161  -0.02655  -2.14893
   D80       -0.09293  -0.00009  -0.00583  -0.01186  -0.01073  -0.10367
   D81        2.01135  -0.00078  -0.08234  -0.04194  -0.09905   1.91231
   D82       -1.08835  -0.00061  -0.06309  -0.03841  -0.07851  -1.16686
   D83       -0.10570  -0.00067  -0.07198  -0.04285  -0.08911  -0.19481
   D84        3.07778  -0.00049  -0.05274  -0.03932  -0.06857   3.00921
   D85       -2.09967  -0.00108  -0.08816  -0.04825  -0.10737  -2.20704
   D86        1.08381  -0.00091  -0.06892  -0.04472  -0.08683   0.99698
   D87       -3.08825   0.00036   0.01165   0.01011   0.01540  -3.07285
   D88        0.08294   0.00019   0.01940   0.00191   0.02019   0.10313
   D89        0.01735   0.00020  -0.00481   0.00705  -0.00206   0.01529
   D90       -3.09465   0.00003   0.00293  -0.00114   0.00274  -3.09191
   D91        3.10547  -0.00038  -0.01141  -0.01230  -0.01629   3.08918
   D92       -0.04813  -0.00026  -0.01452  -0.00977  -0.01839  -0.06652
   D93       -0.00326  -0.00023   0.00373  -0.00955  -0.00006  -0.00332
   D94        3.12632  -0.00011   0.00062  -0.00703  -0.00215   3.12416
   D95       -0.02532  -0.00011   0.00420  -0.00203   0.00346  -0.02185
   D96        2.91803  -0.00035  -0.03175  -0.01576  -0.03732   2.88071
   D97        3.08899   0.00004  -0.00284   0.00531  -0.00089   3.08810
   D98       -0.25084  -0.00019  -0.03879  -0.00841  -0.04167  -0.29251
   D99       -0.01265   0.00017  -0.00121   0.00867   0.00226  -0.01039
   D100      -3.13978   0.00009   0.00045  -0.00076   0.00023  -3.13954
   D101       3.14103   0.00005   0.00194   0.00610   0.00438  -3.13778
   D102       0.01390  -0.00003   0.00360  -0.00332   0.00235   0.01625
   D103       0.02304  -0.00004  -0.00181  -0.00411  -0.00350   0.01953
   D104      -2.91308   0.00083   0.03707   0.01330   0.04277  -2.87031
   D105      -3.13337   0.00004  -0.00349   0.00552  -0.00141  -3.13478
   D106       0.21370   0.00091   0.03539   0.02293   0.04486   0.25856
   D107      -1.14008  -0.00008   0.01459   0.00468   0.01593  -1.12415
   D108      -3.04906   0.00143   0.03743   0.02341   0.04614  -3.00292
   D109       0.70624  -0.00071   0.00038   0.01024   0.00497   0.71120
   D110       1.76209  -0.00063  -0.02962  -0.01376  -0.03540   1.72669
   D111      -0.14689   0.00089  -0.00677   0.00498  -0.00519  -0.15209
   D112      -2.67478  -0.00125  -0.04383  -0.00819  -0.04637  -2.72115
   D113      -0.02197  -0.00005  -0.00412  -0.00734  -0.00712  -0.02908
   D114      -2.14711  -0.00014   0.00405  -0.00927   0.00027  -2.14684
   D115       2.11569  -0.00010  -0.01232  -0.00865  -0.01575   2.09994
   D116       2.08031   0.00008  -0.00430  -0.00457  -0.00622   2.07409
   D117      -0.04483  -0.00001   0.00388  -0.00650   0.00116  -0.04366
   D118      -2.06522   0.00003  -0.01249  -0.00588  -0.01485  -2.08007
   D119      -2.11338  -0.00008  -0.00396  -0.00785  -0.00702  -2.12040
   D120       2.04466  -0.00017   0.00422  -0.00978   0.00037   2.04503
   D121       0.02427  -0.00014  -0.01215  -0.00916  -0.01565   0.00863
   D122      -0.47072   0.00006   0.01897   0.00309   0.02022  -0.45050
   D123       2.69606  -0.00002   0.01468   0.00529   0.01691   2.71297
   D124       1.66248  -0.00001   0.01161   0.00287   0.01277   1.67525
   D125      -1.45392  -0.00009   0.00732   0.00507   0.00945  -1.44447
   D126      -2.61893   0.00035   0.02688   0.00712   0.02966  -2.58928
   D127       0.54785   0.00027   0.02259   0.00931   0.02634   0.57419
   D128      -3.12175  -0.00030   0.00049  -0.01236  -0.00431  -3.12606
   D129       0.01836  -0.00005  -0.00272  -0.00113  -0.00325   0.01511
   D130      -0.00183  -0.00025   0.00423  -0.01432  -0.00145  -0.00327
   D131       3.13828   0.00000   0.00103  -0.00309  -0.00039   3.13790
   D132       3.12331   0.00036  -0.00296   0.01614   0.00342   3.12673
   D133      -0.01257   0.00007  -0.00121   0.00215  -0.00044  -0.01301
   D134       0.00110   0.00031  -0.00624   0.01785   0.00088   0.00198
   D135      -3.13477   0.00002  -0.00449   0.00386  -0.00298  -3.13775
   D136       0.00191   0.00010  -0.00071   0.00572   0.00150   0.00342
   D137      -2.98709  -0.00008  -0.03176  -0.00633  -0.03495  -3.02204
   D138      -3.13832  -0.00012   0.00221  -0.00457   0.00054  -3.13778
   D139       0.15586  -0.00031  -0.02884  -0.01662  -0.03592   0.11994
   D140       0.00005  -0.00026   0.00609  -0.01512   0.00003   0.00008
   D141       3.13941  -0.00017   0.00114  -0.00933  -0.00271   3.13670
   D142       3.13592   0.00003   0.00433  -0.00108   0.00389   3.13981
   D143      -0.00792   0.00012  -0.00062   0.00471   0.00116  -0.00676
   D144      -0.00118   0.00009  -0.00329   0.00577  -0.00092  -0.00211
   D145       2.98184   0.00064   0.03165   0.01979   0.03915   3.02100
   D146      -3.14050   0.00000   0.00176  -0.00010   0.00184  -3.13866
   D147      -0.15747   0.00055   0.03670   0.01391   0.04192  -0.11556
   D148      -1.07323  -0.00082  -0.01365  -0.00517  -0.01641  -1.08963
   D149       1.11273   0.00073   0.02681   0.00542   0.02959   1.14232
   D150       3.08947   0.00045   0.03687   0.01139   0.04199   3.13146
   D151       2.25303  -0.00136  -0.05250  -0.02080  -0.06168   2.19135
   D152      -1.84420   0.00020  -0.01204  -0.01020  -0.01568  -1.85988
   D153       0.13254  -0.00008  -0.00197  -0.00423  -0.00328   0.12926
   D154      -0.42477   0.00097   0.00037   0.01128   0.00743  -0.41734
   D155       1.90515   0.00097   0.05354  -0.00413   0.05100   1.95615
   D156       0.67393   0.00007   0.04370  -0.05800   0.01986   0.69379
   D157      -1.69979  -0.00042  -0.00118  -0.04048  -0.01475  -1.71454
   D158      -0.28267   0.00307   0.02934   0.04110   0.04485  -0.23781
   D159      -2.45272   0.00129  -0.01687   0.02439  -0.00822  -2.46094
   D160       1.85198   0.00146  -0.02198   0.01835  -0.01668   1.83530
   D161       1.94535  -0.00108   0.04436  -0.01238   0.04128   1.98662
   D162      -0.22471  -0.00286  -0.00185  -0.02909  -0.01180  -0.23651
   D163      -2.20319  -0.00269  -0.00696  -0.03512  -0.02026  -2.22345
         Item               Value     Threshold  Converged?
 Maximum Force            0.014689     0.000450     NO 
 RMS     Force            0.001445     0.000300     NO 
 Maximum Displacement     0.386320     0.001800     NO 
 RMS     Displacement     0.076086     0.001200     NO 
 Predicted change in Energy=-3.562687D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.815195   -2.545978    3.157223
      2          6           0       -2.404491   -3.547244    2.040658
      3          6           0       -1.208567   -3.077755    1.257208
      4          6           0       -1.110954   -2.107756    0.271003
      5          7           0        0.114845   -3.492944    1.488403
      6          6           0        0.957183   -2.793016    0.662342
      7          7           0        0.236105   -1.931692   -0.082775
      8          6           0       -4.376760    0.263760    1.115217
      9          6           0       -5.101648    0.863226   -0.136788
     10          6           0       -4.990763   -0.051462   -1.380277
     11          6           0       -3.535708   -0.195739   -1.839793
     12          8           0       -2.810135    0.899330   -1.860322
     13          8           0       -3.058010   -1.364017   -2.104740
     14          6           0       -1.504077    4.307609    2.652966
     15          6           0       -1.455645    4.351289    1.086965
     16          6           0       -0.474381    3.382833    0.490730
     17          6           0       -0.682095    2.218572   -0.231538
     18          7           0        0.921849    3.477353    0.640215
     19          6           0        1.509829    2.400310    0.028486
     20          7           0        0.556797    1.604620   -0.499796
     21          6           0        5.763367    0.387236    2.191720
     22          6           0        6.041946   -0.253613    0.795723
     23          6           0        4.825397   -0.312317   -0.091841
     24          6           0        3.466917   -0.353481    0.199906
     25          7           0        4.886032   -0.362478   -1.494161
     26          6           0        3.613537   -0.427768   -2.003645
     27          7           0        2.727846   -0.422113   -0.992525
     28          1           0       -3.714307   -2.908316    3.669641
     29          1           0       -3.033128   -1.558819    2.737916
     30          1           0       -2.019530   -2.431356    3.906445
     31          1           0       -3.243183   -3.665517    1.342654
     32          1           0       -2.204286   -4.535324    2.481338
     33          1           0       -1.909238   -1.610116   -0.251479
     34          1           0        0.392293   -4.220002    2.138219
     35          1           0        2.023993   -2.934552    0.610879
     36          1           0       -3.980871   -0.733851    0.883853
     37          1           0       -5.063518    0.148803    1.964342
     38          1           0       -3.538148    0.891095    1.445474
     39          1           0       -6.161803    1.042519    0.088322
     40          1           0       -4.644453    1.826420   -0.396645
     41          1           0       -5.364734   -1.057799   -1.151627
     42          1           0       -5.585376    0.353770   -2.212459
     43          1           0       -0.841632    3.531619    3.058673
     44          1           0       -2.516944    4.087493    3.006290
     45          1           0       -1.203679    5.265900    3.093138
     46          1           0       -2.439957    4.091022    0.682863
     47          1           0       -1.230504    5.370522    0.740095
     48          1           0       -1.616398    1.804778   -0.594244
     49          1           0        1.409901    4.229431    1.113168
     50          1           0        2.571865    2.226528   -0.004088
     51          1           0        4.724756    0.721667    2.293925
     52          1           0        5.961768   -0.321566    3.002499
     53          1           0        6.401963    1.261631    2.355367
     54          1           0        6.424071   -1.276214    0.933576
     55          1           0        6.831200    0.310233    0.277940
     56          1           0        2.987309   -0.338900    1.164141
     57          1           0        5.739092   -0.353527   -2.043622
     58          1           0        3.372827   -0.471417   -3.054450
     59          8           0       -0.720938   -0.321905   -2.361418
     60          1           0       -1.343637   -1.111091   -2.482507
     61          1           0       -1.422087    0.438896   -2.342852
     62         29           0        0.749565   -0.308368   -1.133037
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1719991      0.1013333      0.0855718
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3272.8814934407 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20537 LenP2D=   78034.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.45D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999862   -0.016036   -0.003689   -0.002435 Ang=  -1.91 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.94337570     A.U. after   20 cycles
            NFock= 20  Conv=0.30D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20537 LenP2D=   78034.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000765573   -0.000265898   -0.000774872
      3        6           0.002547760    0.003653554   -0.001001148
      4        6           0.000604148   -0.004697184    0.001513783
      5        7          -0.001006183    0.000134373   -0.000964649
      6        6          -0.001489245    0.001382762   -0.001029151
      7        7          -0.001208787   -0.005174349    0.003708015
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.003534195    0.000868873    0.001804135
     10        6           0.001480874   -0.004087369    0.001622673
     11        6          -0.008568012    0.007269779    0.006540049
     12        8           0.002873278   -0.000635644   -0.007213328
     13        8           0.001757359   -0.004775975   -0.003423916
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000580154   -0.000634077    0.000778792
     16        6           0.001465591   -0.003346095   -0.001508027
     17        6          -0.000619138   -0.000265436    0.000774940
     18        7          -0.000848997   -0.000574520   -0.000963417
     19        6          -0.003387412   -0.000408764    0.000742856
     20        7           0.003001658    0.006832916    0.001126355
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.001100658    0.000632280    0.000172446
     23        6          -0.005033500    0.000129969   -0.000305243
     24        6           0.003173590   -0.000682815   -0.000987478
     25        7           0.000128699   -0.000886998   -0.000141688
     26        6          -0.000751439    0.000067283    0.001585128
     27        7           0.006860915    0.000615310    0.002544762
     28        1           0.000084456    0.000241358    0.000136860
     29        1           0.000005297   -0.000854706    0.000217924
     30        1          -0.000519084   -0.000397614   -0.000533565
     31        1           0.000471457   -0.001108781    0.001171144
     32        1          -0.001102843    0.000686961   -0.000924012
     33        1          -0.000684099    0.001107215    0.000163967
     34        1           0.000230583    0.000618092   -0.000592832
     35        1          -0.000136374   -0.000032404    0.000530204
     36        1          -0.000068056    0.000371336    0.000313861
     37        1           0.000337397    0.000609127   -0.000452216
     38        1          -0.000071204   -0.000213780   -0.000481384
     39        1           0.000961587   -0.000442856   -0.000355211
     40        1          -0.002666712    0.000307274    0.000437101
     41        1          -0.001302122    0.000872405   -0.002216960
     42        1           0.000981455    0.000241247    0.000887611
     43        1          -0.000692115    0.000206737   -0.000512556
     44        1          -0.000051819    0.000272171   -0.000303265
     45        1          -0.000007212   -0.000139282   -0.000300427
     46        1           0.000714758    0.001492572   -0.000716458
     47        1          -0.001265853   -0.000577738    0.000706652
     48        1           0.000808904    0.000978620    0.000407054
     49        1          -0.000065693   -0.000740571   -0.000605909
     50        1           0.000138554    0.000494071   -0.000368074
     51        1           0.000651425   -0.000107046   -0.000297124
     52        1           0.000118604   -0.000052070   -0.000281823
     53        1           0.000172073   -0.000344896   -0.000076524
     54        1           0.001115646    0.001281510   -0.000667998
     55        1          -0.000121632   -0.001157322    0.000794508
     56        1          -0.000555458    0.000207868   -0.000227445
     57        1          -0.001023144    0.000016813    0.000080223
     58        1           0.000599923    0.000231025    0.000050836
     59        8           0.009808363   -0.007646764   -0.004563885
     60        1          -0.001050304    0.001856979    0.003154817
     61        1          -0.007576406    0.006857243    0.004735297
     62       29          -0.001944972    0.000726876   -0.002949326
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009808363 RMS     0.002275852

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009478400 RMS     0.001091505
 Search for a local minimum.
 Step number  10 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    9   10
 DE= -3.31D-03 DEPred=-3.56D-03 R= 9.30D-01
 TightC=F SS=  1.41D+00  RLast= 4.51D-01 DXNew= 4.5205D+00 1.3531D+00
 Trust test= 9.30D-01 RLast= 4.51D-01 DXMaxT set to 2.69D+00
 ITU=  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00305   0.00316   0.00331   0.00343   0.00365
     Eigenvalues ---    0.00462   0.00592   0.00797   0.00901   0.00953
     Eigenvalues ---    0.01042   0.01442   0.01557   0.01638   0.01678
     Eigenvalues ---    0.01702   0.01852   0.02069   0.02103   0.02205
     Eigenvalues ---    0.02286   0.02315   0.02342   0.02352   0.02354
     Eigenvalues ---    0.02388   0.02422   0.02479   0.02500   0.02551
     Eigenvalues ---    0.02602   0.02666   0.02724   0.02728   0.02734
     Eigenvalues ---    0.03560   0.03946   0.03969   0.04038   0.04079
     Eigenvalues ---    0.04182   0.04488   0.04737   0.04941   0.05290
     Eigenvalues ---    0.05312   0.05335   0.05348   0.05363   0.05382
     Eigenvalues ---    0.05447   0.05470   0.05473   0.05494   0.05552
     Eigenvalues ---    0.05606   0.05640   0.06925   0.07242   0.08239
     Eigenvalues ---    0.09065   0.09384   0.09584   0.09625   0.10074
     Eigenvalues ---    0.11321   0.11586   0.12184   0.12380   0.12740
     Eigenvalues ---    0.12858   0.12962   0.13016   0.13327   0.15233
     Eigenvalues ---    0.15470   0.15852   0.15939   0.15982   0.15983
     Eigenvalues ---    0.15995   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16012
     Eigenvalues ---    0.16041   0.16189   0.16278   0.19841   0.20792
     Eigenvalues ---    0.21565   0.22076   0.22353   0.22446   0.22617
     Eigenvalues ---    0.22702   0.22780   0.22904   0.23281   0.23442
     Eigenvalues ---    0.23957   0.24333   0.24757   0.24845   0.24884
     Eigenvalues ---    0.25853   0.28009   0.28825   0.29035   0.29128
     Eigenvalues ---    0.29499   0.30278   0.32150   0.32530   0.32811
     Eigenvalues ---    0.37137   0.37211   0.37224   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37232
     Eigenvalues ---    0.37236   0.37260   0.37796   0.42670   0.43215
     Eigenvalues ---    0.43568   0.44079   0.46906   0.47055   0.47511
     Eigenvalues ---    0.47688   0.47689   0.47917   0.50455   0.50569
     Eigenvalues ---    0.50986   0.57905   0.58429   0.58573   0.59755
     Eigenvalues ---    0.59808   0.60164   0.74586   0.767381000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.70783191D-03 EMin= 3.05166944D-03
 Quartic linear search produced a step of  0.29538.
 Iteration  1 RMS(Cart)=  0.07675053 RMS(Int)=  0.00146377
 Iteration  2 RMS(Cart)=  0.00284524 RMS(Int)=  0.00013600
 Iteration  3 RMS(Cart)=  0.00000462 RMS(Int)=  0.00013598
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00013598
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042   0.00014   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066  -0.00101   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21175  -0.00052   0.00000   0.00000   0.00000   6.21175
    X8       -8.44795   0.00109   0.00000   0.00000   0.00000  -8.44795
    Y8        1.27809   0.00107   0.00000   0.00000   0.00000   1.27809
    Z8        1.69547   0.00141   0.00000   0.00000   0.00000   1.69547
   X14       -2.73342  -0.00096   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96345   0.00079   0.00000   0.00000   0.00000   8.96345
   Z14        3.83787  -0.00046   0.00000   0.00000   0.00000   3.83787
   X21       10.66065   0.00078   0.00000   0.00000   0.00000  10.66065
   Y21        0.91710   0.00016   0.00000   0.00000   0.00000   0.91710
   Z21        4.16702   0.00054   0.00000   0.00000   0.00000   4.16702
    R1        2.93847   0.00036   0.00167  -0.00012   0.00153   2.94000
    R2        2.07204  -0.00006   0.00040  -0.00011   0.00027   2.07232
    R3        2.06819  -0.00084   0.00047  -0.00163  -0.00114   2.06705
    R4        2.07660  -0.00080   0.00038  -0.00163  -0.00124   2.07535
    R5        2.84368   0.00041   0.00134  -0.00006   0.00130   2.84497
    R6        2.07406  -0.00094  -0.00005  -0.00179  -0.00185   2.07221
    R7        2.07920  -0.00120  -0.00006  -0.00230  -0.00236   2.07684
    R8        2.62054  -0.00319   0.00077  -0.00415  -0.00335   2.61720
    R9        2.65724  -0.00166   0.00041  -0.00304  -0.00264   2.65459
   R10        2.65285  -0.00032   0.00102   0.00021   0.00125   2.65409
   R11        2.03345   0.00088   0.00046   0.00210   0.00256   2.03601
   R12        2.59231  -0.00156   0.00040  -0.00276  -0.00237   2.58994
   R13        1.91586  -0.00078   0.00024  -0.00126  -0.00101   1.91485
   R14        2.54730  -0.00258   0.00119  -0.00307  -0.00189   2.54541
   R15        2.03597  -0.00013  -0.00001  -0.00023  -0.00025   2.03572
   R16        3.78034   0.00450   0.00080   0.02971   0.03053   3.81086
   R17        2.95930  -0.00202   0.00257  -0.00604  -0.00350   2.95580
   R18        2.07482  -0.00040   0.00071  -0.00085  -0.00012   2.07470
   R19        2.07514  -0.00056   0.00054  -0.00109  -0.00056   2.07458
   R20        2.07516  -0.00030   0.00024  -0.00041  -0.00017   2.07499
   R21        2.92463   0.00013   0.00273   0.00214   0.00489   2.92952
   R22        2.07591  -0.00108  -0.00051  -0.00204  -0.00254   2.07336
   R23        2.07379  -0.00112  -0.00003  -0.00225  -0.00228   2.07151
   R24        2.89638  -0.00238   0.00197  -0.00491  -0.00292   2.89345
   R25        2.07427  -0.00093  -0.00004  -0.00194  -0.00198   2.07229
   R26        2.07896  -0.00114  -0.00071  -0.00247  -0.00318   2.07578
   R27        2.48271   0.00245   0.00369   0.00290   0.00639   2.48910
   R28        2.43714   0.00587  -0.00138   0.00513   0.00366   2.44080
   R29        2.91012  -0.00069  -0.00952  -0.04821  -0.05778   2.85234
   R30        3.35167   0.00123  -0.01717  -0.00182  -0.01884   3.33283
   R31        2.96188  -0.00070   0.00290  -0.00231   0.00058   2.96246
   R32        2.07491  -0.00077   0.00041  -0.00164  -0.00121   2.07370
   R33        2.06939  -0.00008   0.00019  -0.00006   0.00011   2.06950
   R34        2.07209  -0.00022   0.00041  -0.00039   0.00003   2.07212
   R35        2.83854  -0.00023   0.00127  -0.00151  -0.00022   2.83832
   R36        2.07001  -0.00074  -0.00030  -0.00132  -0.00162   2.06840
   R37        2.07856  -0.00112  -0.00022  -0.00222  -0.00244   2.07612
   R38        2.61870  -0.00312   0.00060  -0.00441  -0.00383   2.61487
   R39        2.65958  -0.00186   0.00044  -0.00304  -0.00262   2.65695
   R40        2.66160  -0.00103   0.00085  -0.00131  -0.00044   2.66116
   R41        2.04903  -0.00120   0.00013  -0.00251  -0.00239   2.04664
   R42        2.59103  -0.00266   0.00059  -0.00382  -0.00321   2.58782
   R43        1.91553  -0.00084   0.00027  -0.00134  -0.00107   1.91447
   R44        2.54971  -0.00321   0.00110  -0.00414  -0.00301   2.54670
   R45        2.03458   0.00003  -0.00007   0.00016   0.00009   2.03467
   R46        3.82532   0.00265  -0.00836   0.01596   0.00761   3.83293
   R47        2.95009  -0.00137   0.00143  -0.00306  -0.00164   2.94845
   R48        2.07096  -0.00066   0.00038  -0.00145  -0.00103   2.06993
   R49        2.06934  -0.00018   0.00032  -0.00029   0.00002   2.06935
   R50        2.06936  -0.00017   0.00030  -0.00027   0.00001   2.06937
   R51        2.84792  -0.00048   0.00116  -0.00080   0.00039   2.84831
   R52        2.07933  -0.00101  -0.00020  -0.00191  -0.00212   2.07721
   R53        2.07779  -0.00099  -0.00018  -0.00188  -0.00206   2.07573
   R54        2.62684  -0.00362   0.00084  -0.00531  -0.00442   2.62242
   R55        2.65417  -0.00089   0.00025  -0.00100  -0.00079   2.65338
   R56        2.65426  -0.00181  -0.00024  -0.00278  -0.00295   2.65131
   R57        2.03528   0.00009   0.00010   0.00017   0.00027   2.03555
   R58        2.59318  -0.00243   0.00061  -0.00286  -0.00229   2.59089
   R59        1.91758  -0.00091   0.00029  -0.00149  -0.00120   1.91638
   R60        2.54015  -0.00192   0.00083  -0.00249  -0.00164   2.53851
   R61        2.03884  -0.00021   0.00014  -0.00037  -0.00023   2.03860
   R62        3.75399   0.00362  -0.00252   0.01990   0.01742   3.77141
   R63        1.91342   0.00012   0.00196  -0.00440  -0.00226   1.91116
   R64        1.95545   0.00948   0.00730   0.01930   0.02666   1.98211
   R65        3.62093   0.00089  -0.03213   0.00322  -0.02890   3.59202
    A1        1.91704   0.00049  -0.00055   0.00182   0.00127   1.91832
    A2        1.93722  -0.00029  -0.00045  -0.00112  -0.00157   1.93566
    A3        1.94496  -0.00034   0.00055  -0.00149  -0.00093   1.94403
    A4        1.89002  -0.00009   0.00011  -0.00038  -0.00027   1.88975
    A5        1.88554  -0.00010   0.00029  -0.00053  -0.00024   1.88531
    A6        1.88737   0.00033   0.00006   0.00173   0.00177   1.88915
    A7        1.96368   0.00016  -0.00015   0.00082   0.00071   1.96439
    A8        1.90099   0.00007  -0.00129   0.00279   0.00148   1.90247
    A9        1.91635   0.00001  -0.00067  -0.00106  -0.00175   1.91460
   A10        1.88579   0.00026  -0.00130   0.00462   0.00330   1.88909
   A11        1.92207   0.00017  -0.00036   0.00143   0.00106   1.92313
   A12        1.87234  -0.00070   0.00398  -0.00899  -0.00501   1.86733
   A13        2.27108   0.00021  -0.00060   0.00274   0.00212   2.27320
   A14        2.17761  -0.00025   0.00121  -0.00279  -0.00165   2.17595
   A15        1.83094   0.00007  -0.00042   0.00106   0.00062   1.83156
   A16        1.91186  -0.00002   0.00067  -0.00097  -0.00030   1.91156
   A17        2.23519  -0.00008  -0.00227   0.00055  -0.00177   2.23342
   A18        2.13117   0.00016   0.00110   0.00197   0.00302   2.13418
   A19        1.90525   0.00017   0.00030  -0.00006   0.00025   1.90549
   A20        2.18302   0.00031  -0.00015   0.00207   0.00192   2.18494
   A21        2.19424  -0.00047  -0.00019  -0.00187  -0.00207   2.19217
   A22        1.90754  -0.00015   0.00035   0.00012   0.00047   1.90801
   A23        2.17700  -0.00038   0.00029  -0.00232  -0.00204   2.17496
   A24        2.19842   0.00053  -0.00061   0.00229   0.00166   2.20008
   A25        1.86906  -0.00008  -0.00087  -0.00018  -0.00107   1.86800
   A26        2.07187   0.00140  -0.00128   0.00792   0.00666   2.07853
   A27        2.30692  -0.00138   0.00109  -0.00857  -0.00752   2.29939
   A28        1.92437   0.00059   0.00048   0.00365   0.00414   1.92851
   A29        1.94851  -0.00031  -0.00065  -0.00122  -0.00186   1.94665
   A30        1.95547  -0.00050  -0.00086  -0.00313  -0.00398   1.95149
   A31        1.86850   0.00011  -0.00041   0.00193   0.00151   1.87001
   A32        1.88293  -0.00009   0.00133  -0.00069   0.00063   1.88356
   A33        1.88058   0.00024   0.00018  -0.00041  -0.00023   1.88035
   A34        1.96380  -0.00117  -0.00260   0.00168  -0.00091   1.96289
   A35        1.92343   0.00052   0.00062  -0.00317  -0.00257   1.92086
   A36        1.90970   0.00068  -0.00238   0.00911   0.00667   1.91637
   A37        1.90737   0.00001   0.00149  -0.00568  -0.00420   1.90317
   A38        1.87406   0.00079  -0.00221   0.00693   0.00466   1.87872
   A39        1.88319  -0.00082   0.00543  -0.00910  -0.00364   1.87955
   A40        1.94393  -0.00150  -0.00778   0.00192  -0.00588   1.93805
   A41        1.92844   0.00075  -0.00112   0.00773   0.00654   1.93498
   A42        1.92981   0.00045   0.00050  -0.00572  -0.00525   1.92455
   A43        1.87506   0.00075  -0.00160   0.00858   0.00688   1.88194
   A44        1.89758   0.00034   0.00409  -0.00612  -0.00210   1.89548
   A45        1.88718  -0.00078   0.00655  -0.00644   0.00012   1.88730
   A46        2.03814   0.00398  -0.00504   0.01448   0.00959   2.04773
   A47        2.09267  -0.00095   0.00069  -0.00018   0.00070   2.09336
   A48        2.14991  -0.00300   0.00413  -0.01238  -0.00890   2.14101
   A49        1.82707   0.00128  -0.01288   0.01415   0.00048   1.82755
   A50        1.84689   0.00192  -0.00198  -0.00044  -0.00285   1.84404
   A51        1.95005  -0.00010  -0.00033  -0.00015  -0.00048   1.94957
   A52        1.93537  -0.00033  -0.00057  -0.00212  -0.00268   1.93269
   A53        1.94794  -0.00024  -0.00045  -0.00112  -0.00157   1.94636
   A54        1.87209   0.00020   0.00109   0.00096   0.00206   1.87415
   A55        1.87972   0.00032  -0.00019   0.00248   0.00227   1.88199
   A56        1.87501   0.00019   0.00055   0.00016   0.00071   1.87572
   A57        1.98102  -0.00114  -0.00180  -0.00487  -0.00664   1.97438
   A58        1.91155   0.00047  -0.00109   0.00360   0.00249   1.91405
   A59        1.92542   0.00016  -0.00096  -0.00049  -0.00145   1.92396
   A60        1.86230   0.00065  -0.00067   0.00595   0.00526   1.86756
   A61        1.91617   0.00072   0.00016   0.00404   0.00417   1.92033
   A62        1.86268  -0.00084   0.00483  -0.00830  -0.00347   1.85921
   A63        2.27924   0.00052  -0.00109   0.00141   0.00025   2.27949
   A64        2.16835  -0.00108   0.00132  -0.00420  -0.00288   2.16547
   A65        1.83432   0.00056  -0.00043   0.00242   0.00195   1.83627
   A66        1.91097  -0.00106   0.00048  -0.00353  -0.00297   1.90800
   A67        2.24482  -0.00004   0.00020  -0.00149  -0.00134   2.24348
   A68        2.12688   0.00110  -0.00072   0.00511   0.00435   2.13123
   A69        1.90212  -0.00002   0.00054  -0.00036   0.00018   1.90230
   A70        2.18590   0.00039  -0.00036   0.00194   0.00157   2.18748
   A71        2.19507  -0.00036  -0.00019  -0.00159  -0.00178   2.19329
   A72        1.91243  -0.00026  -0.00021  -0.00122  -0.00139   1.91104
   A73        2.16917  -0.00019   0.00037  -0.00085  -0.00051   2.16866
   A74        2.20151   0.00045  -0.00016   0.00214   0.00195   2.20346
   A75        1.86468   0.00077  -0.00034   0.00266   0.00221   1.86689
   A76        2.15950  -0.00180  -0.00445  -0.00738  -0.01203   2.14747
   A77        2.23005   0.00096   0.00202   0.00227   0.00404   2.23409
   A78        1.95820  -0.00010   0.00053   0.00028   0.00079   1.95899
   A79        1.94341  -0.00024  -0.00020  -0.00093  -0.00113   1.94228
   A80        1.93623  -0.00028  -0.00040  -0.00162  -0.00201   1.93422
   A81        1.87568   0.00030   0.00003   0.00210   0.00211   1.87780
   A82        1.87032   0.00022  -0.00008   0.00084   0.00074   1.87107
   A83        1.87606   0.00014   0.00014  -0.00054  -0.00038   1.87568
   A84        1.98077  -0.00044  -0.00223   0.00151  -0.00064   1.98013
   A85        1.90863   0.00024  -0.00038   0.00123   0.00081   1.90944
   A86        1.91632   0.00012  -0.00080   0.00009  -0.00075   1.91557
   A87        1.89433   0.00045  -0.00029   0.00382   0.00349   1.89782
   A88        1.89872   0.00039  -0.00029   0.00234   0.00201   1.90074
   A89        1.86116  -0.00079   0.00448  -0.00969  -0.00520   1.85595
   A90        2.30022   0.00031  -0.00025   0.00118   0.00103   2.30125
   A91        2.15863  -0.00122   0.00028  -0.00356  -0.00336   2.15526
   A92        1.82418   0.00091  -0.00002   0.00241   0.00237   1.82656
   A93        1.91506  -0.00075   0.00018  -0.00230  -0.00210   1.91295
   A94        2.24297   0.00097  -0.00102   0.00426   0.00323   2.24620
   A95        2.12516  -0.00022   0.00084  -0.00196  -0.00113   2.12402
   A96        1.90960  -0.00061  -0.00012  -0.00134  -0.00146   1.90814
   A97        2.18537   0.00076   0.00001   0.00279   0.00279   2.18815
   A98        2.18822  -0.00014   0.00011  -0.00144  -0.00133   2.18688
   A99        1.90871  -0.00030   0.00004  -0.00115  -0.00104   1.90767
   A100       2.17781  -0.00043   0.00046  -0.00226  -0.00183   2.17598
   A101       2.19665   0.00073  -0.00051   0.00341   0.00287   2.19952
   A102       1.86722   0.00075  -0.00008   0.00238   0.00221   1.86943
   A103       2.19107   0.00074   0.00445   0.00337   0.00780   2.19887
   A104       2.21831  -0.00147  -0.00289  -0.00456  -0.00777   2.21053
   A105       1.72996  -0.00206  -0.02146  -0.00655  -0.02836   1.70159
   A106       2.15813   0.00084   0.01180  -0.00207   0.00988   2.16800
   A107       2.09822   0.00040   0.01711   0.00149   0.01884   2.11706
   A108       2.31872   0.00156   0.01238   0.00961   0.02196   2.34068
   A109       2.56108   0.00063   0.02033   0.02108   0.04147   2.60255
   A110       2.18730   0.00059   0.01678   0.01458   0.03131   2.21861
   A111       1.74366  -0.00094  -0.00977  -0.01423  -0.02333   1.72033
   A112       1.70506   0.00016  -0.00703  -0.00015  -0.00675   1.69831
   A113       1.69796   0.00026  -0.00370  -0.00213  -0.00555   1.69240
   A114       1.70534  -0.00083   0.00010  -0.00354  -0.00363   1.70171
   A115       2.51358   0.00116   0.01249   0.01378   0.02591   2.53950
    D1        3.09808   0.00007  -0.00174   0.00347   0.00173   3.09981
    D2        1.00765  -0.00040   0.00087  -0.00472  -0.00386   1.00379
    D3       -1.03783   0.00040  -0.00280   0.00511   0.00231  -1.03552
    D4        1.00853   0.00005  -0.00123   0.00347   0.00224   1.01076
    D5       -1.08190  -0.00043   0.00137  -0.00472  -0.00336  -1.08526
    D6       -3.12739   0.00037  -0.00230   0.00511   0.00281  -3.12457
    D7       -1.09620   0.00005  -0.00138   0.00305   0.00168  -1.09452
    D8        3.09655  -0.00042   0.00122  -0.00514  -0.00391   3.09264
    D9        1.05107   0.00038  -0.00245   0.00469   0.00226   1.05333
   D10       -1.33085  -0.00008  -0.00022  -0.00944  -0.00968  -1.34052
   D11        1.70604   0.00029   0.00246   0.00535   0.00781   1.71385
   D12        0.76837   0.00028  -0.00280  -0.00236  -0.00516   0.76321
   D13       -2.47793   0.00065  -0.00012   0.01244   0.01232  -2.46560
   D14        2.80827  -0.00032   0.00102  -0.00969  -0.00868   2.79959
   D15       -0.43802   0.00006   0.00370   0.00510   0.00880  -0.42922
   D16        3.04671   0.00004   0.00329   0.00636   0.00969   3.05640
   D17       -0.20133   0.00077  -0.00251   0.02303   0.02054  -0.18079
   D18       -0.00592  -0.00026   0.00092  -0.00599  -0.00506  -0.01098
   D19        3.02922   0.00047  -0.00488   0.01067   0.00580   3.03502
   D20       -3.06232  -0.00014  -0.00237  -0.00657  -0.00894  -3.07126
   D21        0.11698  -0.00024  -0.00128  -0.01046  -0.01173   0.10525
   D22       -0.00352   0.00016  -0.00029   0.00528   0.00498   0.00146
   D23       -3.10741   0.00007   0.00080   0.00139   0.00219  -3.10522
   D24        0.01331   0.00027  -0.00123   0.00459   0.00334   0.01665
   D25       -2.87974   0.00073   0.00231   0.00899   0.01130  -2.86844
   D26       -3.02937  -0.00039   0.00435  -0.01081  -0.00644  -3.03581
   D27        0.36077   0.00007   0.00790  -0.00641   0.00151   0.36228
   D28        0.01205   0.00000  -0.00047  -0.00261  -0.00307   0.00898
   D29       -3.10768  -0.00021  -0.00145  -0.00676  -0.00818  -3.11586
   D30        3.11564   0.00012  -0.00156   0.00141  -0.00016   3.11548
   D31       -0.00409  -0.00010  -0.00255  -0.00273  -0.00528  -0.00936
   D32       -0.01540  -0.00015   0.00104  -0.00117  -0.00013  -0.01552
   D33        2.83079  -0.00009  -0.00370  -0.00275  -0.00640   2.82439
   D34        3.10400   0.00005   0.00206   0.00297   0.00502   3.10902
   D35       -0.33300   0.00011  -0.00268   0.00138  -0.00126  -0.33426
   D36        1.09240   0.00003   0.00716   0.00957   0.01684   1.10924
   D37        2.94857  -0.00015   0.00185   0.00129   0.00264   2.95121
   D38       -0.74310   0.00076   0.00660   0.00934   0.01638  -0.72672
   D39       -1.72633   0.00023   0.01223   0.01279   0.02511  -1.70122
   D40        0.12984   0.00004   0.00692   0.00450   0.01091   0.14075
   D41        2.72136   0.00096   0.01167   0.01256   0.02465   2.74601
   D42       -0.06563   0.00030  -0.00735  -0.02253  -0.02986  -0.09549
   D43        2.06793  -0.00013  -0.00679  -0.03096  -0.03773   2.03019
   D44       -2.14726  -0.00040  -0.00122  -0.03844  -0.03967  -2.18694
   D45       -2.14029  -0.00002  -0.00674  -0.02657  -0.03328  -2.17358
   D46       -0.00674  -0.00045  -0.00618  -0.03499  -0.04115  -0.04789
   D47        2.06126  -0.00073  -0.00061  -0.04248  -0.04309   2.01816
   D48        2.03173   0.00024  -0.00591  -0.02297  -0.02889   2.00284
   D49       -2.11790  -0.00018  -0.00534  -0.03140  -0.03675  -2.15466
   D50       -0.04991  -0.00046   0.00023  -0.03888  -0.03870  -0.08860
   D51       -1.11921  -0.00013   0.00847   0.02895   0.03740  -1.08180
   D52        0.96341   0.00034   0.00045   0.04606   0.04652   1.00993
   D53        3.05205   0.00014   0.00819   0.03933   0.04749   3.09954
   D54        3.02138   0.00000   0.00837   0.03594   0.04430   3.06567
   D55       -1.17919   0.00046   0.00035   0.05305   0.05342  -1.12577
   D56        0.90945   0.00026   0.00809   0.04631   0.05438   0.96383
   D57        0.98308   0.00053   0.00237   0.04589   0.04827   1.03135
   D58        3.06570   0.00100  -0.00565   0.06300   0.05739   3.12309
   D59       -1.12884   0.00080   0.00209   0.05627   0.05835  -1.07049
   D60       -0.75623  -0.00083  -0.02671  -0.08687  -0.11351  -0.86974
   D61        2.31239  -0.00046  -0.03024  -0.05889  -0.08909   2.22330
   D62       -2.87034  -0.00133  -0.01936  -0.10310  -0.12246  -2.99280
   D63        0.19829  -0.00096  -0.02289  -0.07512  -0.09804   0.10025
   D64        1.37444  -0.00100  -0.02830  -0.09693  -0.12521   1.24923
   D65       -1.84012  -0.00063  -0.03184  -0.06895  -0.10080  -1.94091
   D66        3.13302  -0.00175  -0.00884  -0.02203  -0.03071   3.10231
   D67        0.06700  -0.00223  -0.00504  -0.05162  -0.05631   0.01069
   D68       -3.07428   0.00184   0.00657   0.01081   0.01741  -3.05686
   D69       -0.01052   0.00254   0.00246   0.04187   0.04401   0.03349
   D70       -0.55722   0.00129  -0.00620   0.07074   0.06512  -0.49210
   D71        0.22072  -0.00074   0.00332  -0.02606  -0.02354   0.19718
   D72       -0.05074  -0.00029  -0.00425  -0.02811  -0.03234  -0.08308
   D73        2.02839   0.00013  -0.00705  -0.02121  -0.02825   2.00013
   D74       -2.20954  -0.00052  -0.00238  -0.02946  -0.03185  -2.24138
   D75       -2.13826  -0.00025  -0.00503  -0.02780  -0.03282  -2.17107
   D76       -0.05913   0.00016  -0.00783  -0.02090  -0.02872  -0.08785
   D77        1.98613  -0.00049  -0.00316  -0.02915  -0.03232   1.95381
   D78        2.05513  -0.00011  -0.00504  -0.02582  -0.03087   2.02426
   D79       -2.14893   0.00031  -0.00784  -0.01893  -0.02678  -2.17571
   D80       -0.10367  -0.00034  -0.00317  -0.02717  -0.03037  -0.13404
   D81        1.91231  -0.00049  -0.02926  -0.05453  -0.08378   1.82853
   D82       -1.16686  -0.00040  -0.02319  -0.04564  -0.06887  -1.23572
   D83       -0.19481  -0.00083  -0.02632  -0.06014  -0.08644  -0.28125
   D84        3.00921  -0.00074  -0.02025  -0.05125  -0.07152   2.93769
   D85       -2.20704  -0.00055  -0.03172  -0.05562  -0.08732  -2.29437
   D86        0.99698  -0.00046  -0.02565  -0.04673  -0.07241   0.92457
   D87       -3.07285   0.00036   0.00455   0.01106   0.01559  -3.05726
   D88        0.10313   0.00016   0.00596   0.00831   0.01432   0.11745
   D89        0.01529   0.00024  -0.00061   0.00327   0.00266   0.01795
   D90       -3.09191   0.00004   0.00081   0.00052   0.00139  -3.09052
   D91        3.08918  -0.00030  -0.00481  -0.01035  -0.01517   3.07401
   D92       -0.06652  -0.00023  -0.00543  -0.01168  -0.01709  -0.08361
   D93       -0.00332  -0.00024  -0.00002  -0.00340  -0.00343  -0.00675
   D94        3.12416  -0.00017  -0.00064  -0.00472  -0.00535   3.11882
   D95       -0.02185  -0.00017   0.00102  -0.00201  -0.00098  -0.02284
   D96        2.88071  -0.00021  -0.01102  -0.01138  -0.02217   2.85854
   D97        3.08810  -0.00001  -0.00026   0.00038   0.00007   3.08817
   D98       -0.29251  -0.00005  -0.01231  -0.00899  -0.02112  -0.31364
   D99       -0.01039   0.00014   0.00067   0.00227   0.00295  -0.00744
   D100      -3.13954   0.00001   0.00007  -0.00379  -0.00365   3.14000
   D101      -3.13778   0.00006   0.00129   0.00356   0.00484  -3.13294
   D102       0.01625  -0.00007   0.00069  -0.00249  -0.00176   0.01450
   D103       0.01953   0.00002  -0.00103  -0.00015  -0.00120   0.01833
   D104      -2.87031   0.00057   0.01263   0.01145   0.02431  -2.84600
   D105      -3.13478   0.00015  -0.00042   0.00601   0.00553  -3.12925
   D106       0.25856   0.00069   0.01325   0.01762   0.03104   0.28960
   D107      -1.12415  -0.00007   0.00470   0.00002   0.00460  -1.11955
   D108      -3.00292   0.00072   0.01363   0.01462   0.02805  -2.97488
   D109       0.71120  -0.00030   0.00147   0.00195   0.00357   0.71477
   D110       1.72669  -0.00027  -0.01046  -0.01177  -0.02227   1.70441
   D111      -0.15209   0.00052  -0.00153   0.00283   0.00117  -0.15091
   D112      -2.72115  -0.00051  -0.01370  -0.00984  -0.02330  -2.74445
   D113      -0.02908  -0.00008  -0.00210  -0.01454  -0.01663  -0.04571
   D114      -2.14684  -0.00054   0.00008  -0.02134  -0.02127  -2.16810
   D115       2.09994   0.00021  -0.00465  -0.01039  -0.01503   2.08492
   D116       2.07409   0.00007  -0.00184  -0.01230  -0.01416   2.05993
   D117      -0.04366  -0.00039   0.00034  -0.01910  -0.01880  -0.06246
   D118      -2.08007   0.00036  -0.00439  -0.00816  -0.01256  -2.09263
   D119      -2.12040  -0.00010  -0.00207  -0.01468  -0.01673  -2.13713
   D120       2.04503  -0.00056   0.00011  -0.02148  -0.02136   2.02367
   D121       0.00863   0.00019  -0.00462  -0.01053  -0.01512  -0.00650
   D122      -0.45050   0.00000   0.00597   0.00822   0.01417  -0.43633
   D123       2.71297  -0.00004   0.00499   0.00634   0.01134   2.72431
   D124       1.67525   0.00035   0.00377   0.01353   0.01730   1.69255
   D125      -1.44447   0.00031   0.00279   0.01166   0.01447  -1.43000
   D126      -2.58928  -0.00014   0.00876   0.00536   0.01410  -2.57518
   D127       0.57419  -0.00018   0.00778   0.00349   0.01127   0.58546
   D128      -3.12606  -0.00024  -0.00127  -0.00512  -0.00639  -3.13245
   D129       0.01511   0.00001  -0.00096  -0.00030  -0.00130   0.01380
   D130      -0.00327  -0.00023  -0.00043  -0.00356  -0.00400  -0.00727
   D131       3.13790   0.00002  -0.00011   0.00126   0.00108   3.13898
   D132       3.12673   0.00033   0.00101   0.00645   0.00746   3.13419
   D133      -0.01301   0.00007  -0.00013   0.00121   0.00105  -0.01195
   D134       0.00198   0.00030   0.00026   0.00500   0.00528   0.00726
   D135      -3.13775   0.00004  -0.00088  -0.00024  -0.00113  -3.13888
   D136       0.00342   0.00008   0.00044   0.00086   0.00130   0.00472
   D137      -3.02204   0.00000  -0.01033  -0.00930  -0.01986  -3.04190
   D138      -3.13778  -0.00015   0.00016  -0.00358  -0.00336  -3.14114
   D139       0.11994  -0.00023  -0.01061  -0.01374  -0.02452   0.09542
   D140       0.00008  -0.00027   0.00001  -0.00471  -0.00471  -0.00463
   D141       3.13670  -0.00017  -0.00080  -0.00345  -0.00431   3.13239
   D142       3.13981   0.00000   0.00115   0.00055   0.00170   3.14151
   D143      -0.00676   0.00010   0.00034   0.00180   0.00210  -0.00466
   D144      -0.00211   0.00012  -0.00027   0.00235   0.00209  -0.00002
   D145       3.02100   0.00039   0.01157   0.01342   0.02479   3.04579
   D146      -3.13866   0.00002   0.00054   0.00110   0.00170  -3.13696
   D147      -0.11556   0.00029   0.01238   0.01217   0.02440  -0.09116
   D148      -1.08963  -0.00028  -0.00485  -0.00744  -0.01258  -1.10222
   D149       1.14232   0.00014   0.00874   0.00307   0.01195   1.15427
   D150       3.13146  -0.00012   0.01240   0.00352   0.01608  -3.13564
   D151       2.19135  -0.00056  -0.01822  -0.02024  -0.03877   2.15258
   D152      -1.85988  -0.00014  -0.00463  -0.00974  -0.01424  -1.87412
   D153       0.12926  -0.00040  -0.00097  -0.00929  -0.01010   0.11916
   D154      -0.41734   0.00047   0.00220   0.03050   0.03249  -0.38485
   D155       1.95615  -0.00047   0.01507   0.02349   0.03810   1.99425
   D156       0.69379  -0.00051   0.00587  -0.05721  -0.05151   0.64228
   D157      -1.71454   0.00007  -0.00436  -0.04865  -0.05266  -1.76719
   D158      -0.23781   0.00112   0.01325   0.02012   0.03324  -0.20457
   D159      -2.46094   0.00068  -0.00243   0.00588   0.00336  -2.45758
   D160       1.83530   0.00062  -0.00493   0.00496  -0.00034   1.83496
   D161       1.98662  -0.00089   0.01219   0.00814   0.02066   2.00728
   D162      -0.23651  -0.00132  -0.00348  -0.00610  -0.00923  -0.24573
   D163      -2.22345  -0.00139  -0.00599  -0.00702  -0.01292  -2.23638
         Item               Value     Threshold  Converged?
 Maximum Force            0.009482     0.000450     NO 
 RMS     Force            0.001099     0.000300     NO 
 Maximum Displacement     0.510601     0.001800     NO 
 RMS     Displacement     0.077744     0.001200     NO 
 Predicted change in Energy=-1.762251D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.765557   -2.724116    3.103132
      2          6           0       -2.326631   -3.676879    1.954203
      3          6           0       -1.149322   -3.145071    1.181133
      4          6           0       -1.086142   -2.151468    0.218388
      5          7           0        0.184806   -3.531821    1.390541
      6          6           0        1.001708   -2.788375    0.579167
      7          7           0        0.253740   -1.928462   -0.138772
      8          6           0       -4.368352    0.114056    1.133681
      9          6           0       -5.114242    0.826003   -0.042464
     10          6           0       -5.026125    0.028491   -1.368903
     11          6           0       -3.572924   -0.112391   -1.830184
     12          8           0       -2.842481    0.982948   -1.870643
     13          8           0       -3.095169   -1.279701   -2.108398
     14          6           0       -1.543160    4.155883    2.762058
     15          6           0       -1.455557    4.338683    1.207551
     16          6           0       -0.477063    3.402594    0.557772
     17          6           0       -0.686937    2.259663   -0.193468
     18          7           0        0.918803    3.504860    0.691692
     19          6           0        1.506928    2.449805    0.046509
     20          7           0        0.553654    1.663614   -0.491401
     21          6           0        5.772298    0.341102    2.188176
     22          6           0        6.038523   -0.278534    0.781204
     23          6           0        4.816925   -0.310460   -0.101129
     24          6           0        3.461240   -0.328710    0.194801
     25          7           0        4.874963   -0.350711   -1.503457
     26          6           0        3.601162   -0.381615   -2.009648
     27          7           0        2.720034   -0.368998   -0.995761
     28          1           0       -3.649360   -3.131235    3.608828
     29          1           0       -3.018963   -1.733874    2.713665
     30          1           0       -1.970307   -2.606058    3.851295
     31          1           0       -3.164018   -3.806371    1.258161
     32          1           0       -2.093754   -4.669430    2.364629
     33          1           0       -1.904275   -1.659349   -0.280896
     34          1           0        0.487937   -4.267077    2.018453
     35          1           0        2.071925   -2.897679    0.522828
     36          1           0       -4.002581   -0.871306    0.816468
     37          1           0       -5.032612   -0.048439    1.992496
     38          1           0       -3.506550    0.697897    1.483134
     39          1           0       -6.170025    0.974452    0.216538
     40          1           0       -4.672433    1.813633   -0.218635
     41          1           0       -5.438756   -0.980110   -1.246402
     42          1           0       -5.596351    0.537693   -2.157673
     43          1           0       -0.931825    3.312198    3.106518
     44          1           0       -2.575144    3.960099    3.071885
     45          1           0       -1.205022    5.054106    3.292347
     46          1           0       -2.433827    4.141865    0.757789
     47          1           0       -1.201813    5.378783    0.960959
     48          1           0       -1.623036    1.852006   -0.554718
     49          1           0        1.408080    4.248626    1.175194
     50          1           0        2.570107    2.288097   -0.006258
     51          1           0        4.742587    0.698830    2.295576
     52          1           0        5.954019   -0.388211    2.984558
     53          1           0        6.432602    1.195917    2.368335
     54          1           0        6.415671   -1.304240    0.899340
     55          1           0        6.831266    0.285355    0.271174
     56          1           0        2.982208   -0.311963    1.159446
     57          1           0        5.725311   -0.352342   -2.056009
     58          1           0        3.358808   -0.407226   -3.060543
     59          8           0       -0.750885   -0.245028   -2.332298
     60          1           0       -1.384426   -1.024101   -2.452656
     61          1           0       -1.473149    0.514868   -2.299715
     62         29           0        0.733565   -0.248018   -1.145074
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1709107      0.1013542      0.0852048
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3268.4941030503 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20521 LenP2D=   77950.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.47D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999875   -0.015378   -0.002547   -0.002821 Ang=  -1.82 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     1 forward-backward iterations
 SCF Done:  E(UB3LYP) =  -1493.94573670     A.U. after   19 cycles
            NFock= 19  Conv=0.41D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20521 LenP2D=   77950.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000872347    0.000544942   -0.000149654
      3        6           0.000714419    0.001559904   -0.000371790
      4        6           0.000143983   -0.002814021    0.000087272
      5        7          -0.000645108   -0.000256559    0.000098499
      6        6          -0.000559323    0.001400379   -0.001132794
      7        7          -0.001241045   -0.002397640    0.001715385
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.002633602   -0.001656867    0.001255847
     10        6           0.002888648   -0.002102831    0.001375260
     11        6          -0.006358022    0.005112512    0.001622473
     12        8           0.001449852   -0.002103094   -0.003778382
     13        8           0.001263632   -0.003114029   -0.000805731
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000846794   -0.000958152    0.001003456
     16        6           0.000491854   -0.000516210   -0.000976157
     17        6           0.000215282   -0.001046962    0.000680129
     18        7          -0.000627072    0.000293829   -0.000200178
     19        6          -0.002280273   -0.000863054    0.000133710
     20        7           0.001808619    0.003354527    0.000560101
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.001483828    0.000811523    0.000242822
     23        6          -0.001451551   -0.000228816    0.000254732
     24        6           0.001608130   -0.000068774   -0.000557899
     25        7           0.000372587   -0.000192758   -0.000039481
     26        6          -0.000941795   -0.000266255    0.001186893
     27        7           0.003152425    0.000506049    0.000918895
     28        1           0.000162568    0.000143547    0.000017199
     29        1          -0.000030429   -0.000350845    0.000071434
     30        1          -0.000244306   -0.000209802   -0.000310449
     31        1           0.000115792   -0.000691370    0.000520205
     32        1          -0.000545044    0.000021757   -0.000445090
     33        1          -0.000032601    0.001087380    0.000191388
     34        1           0.000065140    0.000338368   -0.000180764
     35        1          -0.000122092   -0.000003292    0.000287166
     36        1          -0.000320894    0.000266429    0.000190505
     37        1           0.000382854    0.000629456   -0.000229315
     38        1           0.000163221   -0.000305283   -0.000243229
     39        1           0.000068354   -0.000132812   -0.000460498
     40        1          -0.001616896    0.000800599    0.000270052
     41        1          -0.000500154    0.000775484   -0.000945171
     42        1           0.000534888    0.000590301    0.000157118
     43        1          -0.000560880    0.000103236   -0.000427850
     44        1           0.000022450    0.000378599   -0.000048374
     45        1           0.000114757   -0.000251925   -0.000082714
     46        1           0.000264393    0.000812895   -0.000505288
     47        1          -0.000772867   -0.000035069    0.000221602
     48        1           0.000423926    0.000697695    0.000083326
     49        1          -0.000080131   -0.000249679   -0.000334078
     50        1           0.000042634    0.000193055   -0.000336917
     51        1           0.000415769    0.000014982   -0.000242771
     52        1          -0.000115447    0.000055685   -0.000155995
     53        1           0.000067367   -0.000281489    0.000083757
     54        1           0.000880981    0.000408391   -0.000390593
     55        1           0.000075189   -0.000527770    0.000116147
     56        1          -0.000261969    0.000156694   -0.000274272
     57        1          -0.000406144    0.000061527    0.000109098
     58        1           0.000286860    0.000090141    0.000052579
     59        8           0.003478177   -0.003494678   -0.004831096
     60        1          -0.000621635   -0.001114227    0.002199202
     61        1          -0.004758628    0.006302638    0.003427724
     62       29           0.001270666   -0.000724268    0.000153914
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006358022 RMS     0.001369652

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006256017 RMS     0.000651139
 Search for a local minimum.
 Step number  11 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   10   11
 DE= -2.36D-03 DEPred=-1.76D-03 R= 1.34D+00
 TightC=F SS=  1.41D+00  RLast= 4.52D-01 DXNew= 4.5205D+00 1.3554D+00
 Trust test= 1.34D+00 RLast= 4.52D-01 DXMaxT set to 2.69D+00
 ITU=  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00223   0.00305   0.00328   0.00337   0.00383
     Eigenvalues ---    0.00422   0.00586   0.00746   0.00896   0.00911
     Eigenvalues ---    0.01039   0.01450   0.01569   0.01640   0.01681
     Eigenvalues ---    0.01710   0.01866   0.02101   0.02126   0.02206
     Eigenvalues ---    0.02265   0.02297   0.02325   0.02343   0.02358
     Eigenvalues ---    0.02385   0.02424   0.02474   0.02511   0.02555
     Eigenvalues ---    0.02597   0.02678   0.02722   0.02728   0.02732
     Eigenvalues ---    0.03495   0.03909   0.03981   0.04013   0.04078
     Eigenvalues ---    0.04150   0.04497   0.04725   0.04879   0.05235
     Eigenvalues ---    0.05297   0.05342   0.05354   0.05374   0.05381
     Eigenvalues ---    0.05398   0.05456   0.05491   0.05496   0.05532
     Eigenvalues ---    0.05559   0.05606   0.06988   0.07243   0.08233
     Eigenvalues ---    0.09006   0.09392   0.09565   0.09593   0.10034
     Eigenvalues ---    0.11127   0.11564   0.12181   0.12544   0.12815
     Eigenvalues ---    0.12872   0.12931   0.13027   0.13053   0.14874
     Eigenvalues ---    0.15451   0.15851   0.15941   0.15969   0.15986
     Eigenvalues ---    0.15992   0.15997   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16007
     Eigenvalues ---    0.16027   0.16205   0.16610   0.19442   0.20865
     Eigenvalues ---    0.21671   0.21998   0.22201   0.22471   0.22595
     Eigenvalues ---    0.22686   0.22782   0.22874   0.23250   0.23420
     Eigenvalues ---    0.24065   0.24408   0.24608   0.24869   0.25100
     Eigenvalues ---    0.25549   0.28083   0.28774   0.29057   0.29116
     Eigenvalues ---    0.29646   0.30243   0.32202   0.32531   0.32792
     Eigenvalues ---    0.37154   0.37178   0.37218   0.37229   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37233
     Eigenvalues ---    0.37238   0.37280   0.37748   0.41444   0.43146
     Eigenvalues ---    0.43523   0.43835   0.46833   0.47038   0.47351
     Eigenvalues ---    0.47688   0.47689   0.47732   0.50472   0.50566
     Eigenvalues ---    0.50983   0.57599   0.58362   0.58560   0.59734
     Eigenvalues ---    0.59798   0.59822   0.73072   0.767541000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.08815467D-03 EMin= 2.23231599D-03
 Quartic linear search produced a step of  1.38332.
 Iteration  1 RMS(Cart)=  0.12050535 RMS(Int)=  0.00631581
 Iteration  2 RMS(Cart)=  0.01682308 RMS(Int)=  0.00069685
 Iteration  3 RMS(Cart)=  0.00019155 RMS(Int)=  0.00069029
 New curvilinear step failed, DQL= 1.36D-05 SP=-1.20D-02.
 ITry= 1 IFail=1 DXMaxC= 7.35D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12065253 RMS(Int)=  0.00568778
 Iteration  2 RMS(Cart)=  0.01325779 RMS(Int)=  0.00064952
 Iteration  3 RMS(Cart)=  0.00013380 RMS(Int)=  0.00064625
 New curvilinear step failed, DQL= 6.97D-07 SP=-1.29D-01.
 ITry= 2 IFail=1 DXMaxC= 7.33D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12000683 RMS(Int)=  0.00517993
 Iteration  2 RMS(Cart)=  0.01097864 RMS(Int)=  0.00060637
 Iteration  3 RMS(Cart)=  0.00009982 RMS(Int)=  0.00060449
 New curvilinear step failed, DQL= 5.10D-07 SP=-1.07D-01.
 ITry= 3 IFail=1 DXMaxC= 7.32D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11915702 RMS(Int)=  0.00476327
 Iteration  2 RMS(Cart)=  0.00924963 RMS(Int)=  0.00056622
 Iteration  3 RMS(Cart)=  0.00007602 RMS(Int)=  0.00056506
 New curvilinear step failed, DQL= 3.69D-07 SP=-8.66D-02.
 ITry= 4 IFail=1 DXMaxC= 7.30D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11770256 RMS(Int)=  0.00441542
 Iteration  2 RMS(Cart)=  0.00824745 RMS(Int)=  0.00052879
 Iteration  3 RMS(Cart)=  0.00006151 RMS(Int)=  0.00052798
 New curvilinear step failed, DQL= 2.73D-07 SP=-7.78D-02.
 ITry= 5 IFail=1 DXMaxC= 7.29D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11581307 RMS(Int)=  0.00409617
 Iteration  2 RMS(Cart)=  0.00769727 RMS(Int)=  0.00049390
 Iteration  3 RMS(Cart)=  0.00005159 RMS(Int)=  0.00049330
 New curvilinear step failed, DQL= 2.04D-07 SP=-7.66D-02.
 ITry= 6 IFail=1 DXMaxC= 7.27D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11400323 RMS(Int)=  0.00380172
 Iteration  2 RMS(Cart)=  0.00718533 RMS(Int)=  0.00046151
 Iteration  3 RMS(Cart)=  0.00004299 RMS(Int)=  0.00046106
 New curvilinear step failed, DQL= 1.51D-07 SP=-7.84D-02.
 ITry= 7 IFail=1 DXMaxC= 7.26D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11227696 RMS(Int)=  0.00353246
 Iteration  2 RMS(Cart)=  0.00671360 RMS(Int)=  0.00043166
 Iteration  3 RMS(Cart)=  0.00003561 RMS(Int)=  0.00043132
 New curvilinear step failed, DQL= 1.10D-07 SP=-8.00D-02.
 ITry= 8 IFail=1 DXMaxC= 7.25D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11063741 RMS(Int)=  0.00328876
 Iteration  2 RMS(Cart)=  0.00628579 RMS(Int)=  0.00040441
 Iteration  3 RMS(Cart)=  0.00002934 RMS(Int)=  0.00040417
 New curvilinear step failed, DQL= 7.96D-08 SP=-8.20D-02.
 ITry= 9 IFail=1 DXMaxC= 7.24D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10908699 RMS(Int)=  0.00307090
 Iteration  2 RMS(Cart)=  0.00590830 RMS(Int)=  0.00037986
 Iteration  3 RMS(Cart)=  0.00002409 RMS(Int)=  0.00037968
 New curvilinear step failed, DQL= 5.70D-08 SP=-9.31D-02.
 ITry=10 IFail=1 DXMaxC= 7.23D-01 DCOld= 1.00D+10 DXMaxT= 2.69D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02566813 RMS(Int)=  0.04245248 XScale=  4.98889430
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02569846 RMS(Int)=  0.03179670 XScale=  2.48938703
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02583119 RMS(Int)=  0.02118161 XScale=  1.65691246
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02619754 RMS(Int)=  0.01074923 XScale=  1.24151993
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02736513 RMS(Int)=  0.00240439 XScale=  0.99360968
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00547303 RMS(Int)=  0.00866633 XScale=  1.18275329
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00553795 RMS(Int)=  0.00659319 XScale=  1.12944512
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00562928 RMS(Int)=  0.00453363 XScale=  1.08095823
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00577388 RMS(Int)=  0.00250591 XScale=  1.03685480
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00608576 RMS(Int)=  0.00086982 XScale=  0.99719346
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00121715 RMS(Int)=  0.00208307 XScale=  1.02871999
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00123033 RMS(Int)=  0.00166506 XScale=  1.02079566
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00124763 RMS(Int)=  0.00126082 XScale=  1.01311799
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00127315 RMS(Int)=  0.00090011 XScale=  1.00577202
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00132464 RMS(Int)=  0.00069514 XScale=  0.99905665
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00016304 RMS(Int)=  0.00068592 XScale=  0.99979937
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000677 RMS(Int)=  0.00068585 XScale=  0.99983299
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00000681 RMS(Int)=  0.00068580 XScale=  0.99986608
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00000687 RMS(Int)=  0.00068576 XScale=  0.99989836
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00000696 RMS(Int)=  0.00068575 XScale=  0.99992917
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00000718 RMS(Int)=  0.00068575 XScale=  0.99995631
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00000126 RMS(Int)=  0.00068575 XScale=  0.99995121
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000005 RMS(Int)=  0.00068575 XScale=  0.99995094
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002503 RMS(Int)=  0.00003255 XScale=  5.10406165
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002497 RMS(Int)=  0.00002512 XScale=  2.55397853
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002490 RMS(Int)=  0.00001805 XScale=  1.70405052
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002480 RMS(Int)=  0.00001195 XScale=  1.27918186
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002462 RMS(Int)=  0.00000903 XScale=  1.02435703
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000119 RMS(Int)=  0.00000902 XScale=  1.02474278
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042  -0.00008   0.00000   0.00000   0.00002  -5.82041
    Y1       -3.67066  -0.00029   0.00000   0.00000   0.00001  -3.67066
    Z1        6.21175  -0.00014   0.00000   0.00000  -0.00002   6.21173
    X8       -8.44795   0.00098   0.00000   0.00000  -0.00002  -8.44797
    Y8        1.27809   0.00015   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00099   0.00000   0.00000   0.00002   1.69549
   X14       -2.73342  -0.00029   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96345   0.00028   0.00000   0.00000   0.00000   8.96345
   Z14        3.83787  -0.00026   0.00000   0.00000  -0.00001   3.83786
   X21       10.66065   0.00011   0.00000   0.00000   0.00001  10.66066
   Y21        0.91710   0.00041   0.00000   0.00000  -0.00001   0.91710
   Z21        4.16702   0.00024   0.00000   0.00000   0.00001   4.16704
    R1        2.94000  -0.00014   0.00212  -0.00291  -0.00050   2.93950
    R2        2.07232  -0.00016   0.00038  -0.00077  -0.00039   2.07193
    R3        2.06705  -0.00033  -0.00158   0.00022  -0.00136   2.06569
    R4        2.07535  -0.00042  -0.00172  -0.00049  -0.00221   2.07315
    R5        2.84497  -0.00036   0.00179  -0.00315  -0.00090   2.84407
    R6        2.07221  -0.00030  -0.00255   0.00057  -0.00199   2.07023
    R7        2.07684  -0.00032  -0.00326   0.00109  -0.00218   2.07467
    R8        2.61720  -0.00115  -0.00463   0.00083  -0.00338   2.61382
    R9        2.65459  -0.00079  -0.00365  -0.00002  -0.00369   2.65090
   R10        2.65409  -0.00035   0.00173  -0.00035   0.00177   2.65587
   R11        2.03601   0.00039   0.00354   0.00017   0.00371   2.03971
   R12        2.58994  -0.00035  -0.00328   0.00041  -0.00290   2.58703
   R13        1.91485  -0.00033  -0.00140  -0.00006  -0.00146   1.91339
   R14        2.54541  -0.00172  -0.00261  -0.00204  -0.00465   2.54076
   R15        2.03572  -0.00012  -0.00034  -0.00034  -0.00068   2.03504
   R16        3.81086   0.00169   0.04223  -0.00426   0.03836   3.84922
   R17        2.95580  -0.00154  -0.00484  -0.00519  -0.01036   2.94544
   R18        2.07470  -0.00037  -0.00016  -0.00096  -0.00113   2.07357
   R19        2.07458  -0.00042  -0.00078  -0.00105  -0.00183   2.07275
   R20        2.07499  -0.00009  -0.00023   0.00029   0.00005   2.07505
   R21        2.92952  -0.00052   0.00676  -0.00367   0.00282   2.93234
   R22        2.07336  -0.00018  -0.00352   0.00153  -0.00199   2.07138
   R23        2.07151  -0.00014  -0.00316   0.00202  -0.00114   2.07037
   R24        2.89345  -0.00322  -0.00404  -0.01507  -0.01940   2.87405
   R25        2.07229  -0.00068  -0.00275  -0.00165  -0.00439   2.06789
   R26        2.07578  -0.00015  -0.00440   0.00176  -0.00264   2.07314
   R27        2.48910   0.00044   0.00884  -0.00061   0.00772   2.49682
   R28        2.44080   0.00378   0.00506   0.00137   0.00751   2.44831
   R29        2.85234  -0.00139  -0.07993  -0.08521  -0.16681   2.68553
   R30        3.33283   0.00066  -0.02607  -0.03465  -0.05952   3.27331
   R31        2.96246  -0.00029   0.00081  -0.00053   0.00048   2.96294
   R32        2.07370  -0.00055  -0.00167  -0.00125  -0.00292   2.07078
   R33        2.06950  -0.00007   0.00015  -0.00018  -0.00003   2.06947
   R34        2.07212  -0.00021   0.00004  -0.00061  -0.00056   2.07155
   R35        2.83832  -0.00016  -0.00031  -0.00101  -0.00138   2.83694
   R36        2.06840  -0.00018  -0.00223   0.00078  -0.00145   2.06695
   R37        2.07612  -0.00033  -0.00338   0.00082  -0.00256   2.07356
   R38        2.61487  -0.00067  -0.00530   0.00231  -0.00307   2.61179
   R39        2.65695  -0.00118  -0.00363  -0.00133  -0.00499   2.65197
   R40        2.66116  -0.00046  -0.00060   0.00001  -0.00061   2.66055
   R41        2.04664  -0.00066  -0.00330  -0.00081  -0.00411   2.04253
   R42        2.58782  -0.00065  -0.00445   0.00078  -0.00369   2.58413
   R43        1.91447  -0.00036  -0.00148  -0.00004  -0.00152   1.91295
   R44        2.54670  -0.00212  -0.00417  -0.00235  -0.00650   2.54020
   R45        2.03467   0.00000   0.00012  -0.00010   0.00002   2.03469
   R46        3.83293   0.00160   0.01052   0.00333   0.01371   3.84663
   R47        2.94845  -0.00084  -0.00227  -0.00227  -0.00463   2.94382
   R48        2.06993  -0.00038  -0.00143  -0.00054  -0.00197   2.06796
   R49        2.06935  -0.00017   0.00002  -0.00056  -0.00053   2.06882
   R50        2.06937  -0.00016   0.00002  -0.00054  -0.00052   2.06885
   R51        2.84831  -0.00057   0.00054  -0.00236  -0.00186   2.84645
   R52        2.07721  -0.00022  -0.00293   0.00123  -0.00170   2.07551
   R53        2.07573  -0.00021  -0.00285   0.00122  -0.00164   2.07409
   R54        2.62242  -0.00131  -0.00611   0.00082  -0.00512   2.61730
   R55        2.65338  -0.00052  -0.00110  -0.00038  -0.00167   2.65171
   R56        2.65131  -0.00051  -0.00408   0.00106  -0.00289   2.64842
   R57        2.03555  -0.00009   0.00037  -0.00063  -0.00026   2.03529
   R58        2.59089  -0.00061  -0.00317   0.00090  -0.00245   2.58844
   R59        1.91638  -0.00041  -0.00166  -0.00010  -0.00176   1.91462
   R60        2.53851  -0.00124  -0.00227  -0.00139  -0.00360   2.53491
   R61        2.03860  -0.00012  -0.00032  -0.00016  -0.00049   2.03812
   R62        3.77141   0.00217   0.02410   0.00765   0.03179   3.80319
   R63        1.91116   0.00162  -0.00312   0.01050   0.00759   1.91875
   R64        1.98211   0.00626   0.03688   0.02032   0.05602   2.03813
   R65        3.59202   0.00289  -0.03998   0.01450  -0.02536   3.56666
    A1        1.91832   0.00024   0.00176   0.00043   0.00219   1.92051
    A2        1.93566  -0.00012  -0.00217   0.00000  -0.00216   1.93349
    A3        1.94403  -0.00022  -0.00129  -0.00077  -0.00206   1.94197
    A4        1.88975  -0.00005  -0.00037  -0.00010  -0.00047   1.88928
    A5        1.88531  -0.00003  -0.00033   0.00005  -0.00028   1.88503
    A6        1.88915   0.00017   0.00245   0.00041   0.00286   1.89201
    A7        1.96439  -0.00033   0.00098  -0.00105   0.00068   1.96507
    A8        1.90247   0.00017   0.00205   0.00221   0.00410   1.90657
    A9        1.91460   0.00019  -0.00243   0.00120  -0.00152   1.91308
   A10        1.88909   0.00030   0.00456   0.00257   0.00687   1.89596
   A11        1.92313   0.00013   0.00146  -0.00118   0.00004   1.92317
   A12        1.86733  -0.00048  -0.00692  -0.00385  -0.01067   1.85667
   A13        2.27320   0.00054   0.00293   0.00362   0.00695   2.28015
   A14        2.17595  -0.00064  -0.00229  -0.00520  -0.00793   2.16802
   A15        1.83156   0.00010   0.00086   0.00099   0.00172   1.83328
   A16        1.91156  -0.00020  -0.00042  -0.00190  -0.00235   1.90921
   A17        2.23342   0.00044  -0.00245   0.00634   0.00363   2.23705
   A18        2.13418  -0.00018   0.00418  -0.00280   0.00108   2.13527
   A19        1.90549  -0.00012   0.00034  -0.00078  -0.00031   1.90518
   A20        2.18494   0.00019   0.00265   0.00009   0.00266   2.18761
   A21        2.19217  -0.00006  -0.00286   0.00084  -0.00210   2.19007
   A22        1.90801  -0.00002   0.00065  -0.00014   0.00065   1.90867
   A23        2.17496  -0.00023  -0.00282  -0.00049  -0.00341   2.17155
   A24        2.20008   0.00025   0.00230   0.00067   0.00287   2.20295
   A25        1.86800   0.00024  -0.00147   0.00182   0.00021   1.86820
   A26        2.07853   0.00082   0.00921   0.00181   0.01133   2.08986
   A27        2.29939  -0.00113  -0.01041  -0.00402  -0.01470   2.28470
   A28        1.92851   0.00013   0.00572  -0.00192   0.00381   1.93232
   A29        1.94665  -0.00016  -0.00257  -0.00046  -0.00304   1.94361
   A30        1.95149  -0.00001  -0.00551   0.00276  -0.00277   1.94872
   A31        1.87001   0.00013   0.00209   0.00095   0.00304   1.87305
   A32        1.88356  -0.00008   0.00088   0.00021   0.00110   1.88466
   A33        1.88035  -0.00001  -0.00032  -0.00158  -0.00193   1.87841
   A34        1.96289   0.00004  -0.00125   0.00812   0.00642   1.96931
   A35        1.92086   0.00021  -0.00356   0.00080  -0.00250   1.91836
   A36        1.91637   0.00027   0.00923   0.00329   0.01235   1.92872
   A37        1.90317  -0.00029  -0.00581  -0.00440  -0.01011   1.89306
   A38        1.87872   0.00024   0.00645   0.00058   0.00695   1.88567
   A39        1.87955  -0.00049  -0.00504  -0.00920  -0.01423   1.86532
   A40        1.93805  -0.00022  -0.00814   0.00277  -0.00633   1.93173
   A41        1.93498   0.00005   0.00905  -0.00118   0.00830   1.94328
   A42        1.92455   0.00004  -0.00727  -0.00532  -0.01271   1.91185
   A43        1.88194   0.00037   0.00952   0.00389   0.01353   1.89548
   A44        1.89548  -0.00012  -0.00290  -0.00490  -0.00762   1.88787
   A45        1.88730  -0.00012   0.00017   0.00492   0.00506   1.89236
   A46        2.04773   0.00122   0.01327  -0.00690   0.00648   2.05421
   A47        2.09336  -0.00006   0.00097   0.00495   0.00679   2.10016
   A48        2.14101  -0.00118  -0.01232  -0.00039  -0.01429   2.12672
   A49        1.82755   0.00127   0.00067   0.01531   0.01029   1.83784
   A50        1.84404   0.00076  -0.00394  -0.00840  -0.01267   1.83137
   A51        1.94957  -0.00025  -0.00066  -0.00349  -0.00415   1.94542
   A52        1.93269   0.00000  -0.00371   0.00176  -0.00196   1.93072
   A53        1.94636   0.00003  -0.00218   0.00185  -0.00033   1.94603
   A54        1.87415   0.00010   0.00284   0.00030   0.00314   1.87729
   A55        1.88199   0.00017   0.00314   0.00032   0.00346   1.88545
   A56        1.87572  -0.00003   0.00098  -0.00074   0.00024   1.87595
   A57        1.97438  -0.00034  -0.00918   0.00098  -0.00851   1.96587
   A58        1.91405   0.00015   0.00345   0.00133   0.00484   1.91889
   A59        1.92396   0.00009  -0.00201  -0.00079  -0.00265   1.92131
   A60        1.86756   0.00037   0.00728   0.00412   0.01151   1.87907
   A61        1.92033   0.00022   0.00576  -0.00103   0.00480   1.92513
   A62        1.85921  -0.00049  -0.00480  -0.00483  -0.00969   1.84952
   A63        2.27949   0.00082   0.00035   0.00434   0.00441   2.28390
   A64        2.16547  -0.00080  -0.00399  -0.00378  -0.00789   2.15758
   A65        1.83627  -0.00003   0.00270  -0.00119   0.00145   1.83773
   A66        1.90800  -0.00024  -0.00411   0.00152  -0.00249   1.90551
   A67        2.24348  -0.00030  -0.00185  -0.00240  -0.00431   2.23916
   A68        2.13123   0.00054   0.00601   0.00059   0.00655   2.13778
   A69        1.90230  -0.00011   0.00025  -0.00072  -0.00046   1.90184
   A70        2.18748   0.00016   0.00218  -0.00033   0.00183   2.18931
   A71        2.19329  -0.00004  -0.00247   0.00096  -0.00153   2.19176
   A72        1.91104   0.00029  -0.00192   0.00265   0.00075   1.91179
   A73        2.16866  -0.00019  -0.00070  -0.00025  -0.00103   2.16764
   A74        2.20346  -0.00011   0.00270  -0.00237   0.00026   2.20372
   A75        1.86689   0.00009   0.00306  -0.00218   0.00079   1.86768
   A76        2.14747  -0.00044  -0.01664   0.00288  -0.01444   2.13303
   A77        2.23409   0.00031   0.00559  -0.00316   0.00188   2.23597
   A78        1.95899  -0.00016   0.00110  -0.00173  -0.00064   1.95836
   A79        1.94228   0.00002  -0.00156   0.00174   0.00018   1.94245
   A80        1.93422  -0.00003  -0.00278   0.00104  -0.00174   1.93248
   A81        1.87780   0.00012   0.00293  -0.00018   0.00274   1.88054
   A82        1.87107   0.00008   0.00103  -0.00067   0.00036   1.87143
   A83        1.87568  -0.00002  -0.00053  -0.00026  -0.00080   1.87488
   A84        1.98013   0.00011  -0.00089   0.00422   0.00331   1.98344
   A85        1.90944   0.00002   0.00112  -0.00073   0.00047   1.90992
   A86        1.91557   0.00015  -0.00104   0.00284   0.00170   1.91727
   A87        1.89782   0.00011   0.00483  -0.00120   0.00362   1.90144
   A88        1.90074   0.00002   0.00279  -0.00064   0.00214   1.90288
   A89        1.85595  -0.00045  -0.00720  -0.00515  -0.01235   1.84361
   A90        2.30125   0.00040   0.00142   0.00229   0.00397   2.30522
   A91        2.15526  -0.00055  -0.00465  -0.00073  -0.00567   2.14959
   A92        1.82656   0.00015   0.00328  -0.00154   0.00176   1.82832
   A93        1.91295  -0.00003  -0.00291   0.00202  -0.00091   1.91204
   A94        2.24620   0.00037   0.00446   0.00044   0.00491   2.25111
   A95        2.12402  -0.00034  -0.00157  -0.00244  -0.00400   2.12002
   A96        1.90814  -0.00027  -0.00202   0.00013  -0.00192   1.90621
   A97        2.18815   0.00024   0.00386  -0.00093   0.00293   2.19109
   A98        2.18688   0.00002  -0.00185   0.00083  -0.00101   2.18587
   A99        1.90767   0.00013  -0.00144   0.00166   0.00042   1.90809
   A100       2.17598  -0.00033  -0.00253  -0.00122  -0.00385   2.17213
   A101       2.19952   0.00020   0.00397  -0.00045   0.00342   2.20294
   A102       1.86943   0.00002   0.00306  -0.00217   0.00068   1.87011
   A103       2.19887   0.00063   0.01079   0.00516   0.01609   2.21496
   A104       2.21053  -0.00064  -0.01075  -0.00190  -0.01377   2.19677
   A105       1.70159  -0.00041  -0.03924   0.01332  -0.02935   1.67224
   A106       2.16800  -0.00091   0.01366  -0.02327  -0.00834   2.15966
   A107       2.11706   0.00066   0.02607   0.00865   0.03825   2.15532
   A108       2.34068   0.00020   0.03038  -0.00148   0.02540   2.36608
   A109       2.60255  -0.00048   0.05736   0.01107   0.06630   2.66885
   A110       2.21861   0.00001   0.04331   0.01353   0.05584   2.27444
   A111       1.72033   0.00003  -0.03227  -0.00165  -0.03171   1.68862
   A112       1.69831  -0.00046  -0.00934  -0.01573  -0.02347   1.67484
   A113       1.69240  -0.00024  -0.00768  -0.00686  -0.01406   1.67834
   A114       1.70171  -0.00001  -0.00503   0.00292  -0.00198   1.69973
   A115       2.53950   0.00079   0.03585   0.01659   0.05080   2.59030
    D1        3.09981   0.00010   0.00240   0.00793   0.01037   3.11018
    D2        1.00379  -0.00019  -0.00534   0.00388  -0.00155   1.00224
    D3       -1.03552   0.00018   0.00320   0.00656   0.00980  -1.02573
    D4        1.01076   0.00008   0.00309   0.00778   0.01091   1.02168
    D5       -1.08526  -0.00021  -0.00465   0.00372  -0.00101  -1.08627
    D6       -3.12457   0.00016   0.00389   0.00640   0.01034  -3.11423
    D7       -1.09452   0.00008   0.00233   0.00778   0.01014  -1.08438
    D8        3.09264  -0.00020  -0.00541   0.00372  -0.00178   3.09086
    D9        1.05333   0.00017   0.00312   0.00640   0.00957   1.06290
   D10       -1.34052   0.00002  -0.01338  -0.00054  -0.01410  -1.35462
   D11        1.71385   0.00002   0.01080  -0.01081  -0.00013   1.71372
   D12        0.76321   0.00023  -0.00714   0.00330  -0.00382   0.75938
   D13       -2.46560   0.00023   0.01705  -0.00697   0.01015  -2.45545
   D14        2.79959  -0.00010  -0.01201  -0.00049  -0.01265   2.78694
   D15       -0.42922  -0.00010   0.01217  -0.01076   0.00132  -0.42790
   D16        3.05640  -0.00025   0.01340  -0.00918   0.00441   3.06081
   D17       -0.18079   0.00049   0.02841   0.01002   0.03860  -0.14219
   D18       -0.01098  -0.00021  -0.00700  -0.00016  -0.00711  -0.01809
   D19        3.03502   0.00053   0.00802   0.01904   0.02708   3.06210
   D20       -3.07126   0.00012  -0.01237   0.00784  -0.00454  -3.07580
   D21        0.10525  -0.00005  -0.01623   0.00325  -0.01298   0.09227
   D22        0.00146   0.00014   0.00688  -0.00006   0.00681   0.00827
   D23       -3.10522  -0.00003   0.00303  -0.00466  -0.00163  -3.10685
   D24        0.01665   0.00021   0.00463   0.00036   0.00492   0.02157
   D25       -2.86844   0.00063   0.01563   0.00235   0.01813  -2.85031
   D26       -3.03581  -0.00052  -0.00892  -0.01814  -0.02708  -3.06289
   D27        0.36228  -0.00009   0.00209  -0.01615  -0.01386   0.34842
   D28        0.00898  -0.00002  -0.00425   0.00029  -0.00397   0.00502
   D29       -3.11586  -0.00019  -0.01132  -0.00253  -0.01374  -3.12960
   D30        3.11548   0.00016  -0.00023   0.00489   0.00461   3.12009
   D31       -0.00936  -0.00001  -0.00730   0.00207  -0.00517  -0.01453
   D32       -0.01552  -0.00012  -0.00018  -0.00041  -0.00054  -0.01607
   D33        2.82439  -0.00016  -0.00886  -0.00134  -0.00996   2.81442
   D34        3.10902   0.00006   0.00694   0.00245   0.00938   3.11839
   D35       -0.33426   0.00001  -0.00174   0.00151  -0.00004  -0.33430
   D36        1.10924  -0.00003   0.02330   0.00993   0.03358   1.14282
   D37        2.95121  -0.00030   0.00365   0.00457   0.00704   2.95825
   D38       -0.72672   0.00036   0.02266   0.01445   0.03764  -0.68908
   D39       -1.70122   0.00016   0.03474   0.01112   0.04625  -1.65497
   D40        0.14075  -0.00012   0.01510   0.00575   0.01971   0.16046
   D41        2.74601   0.00055   0.03410   0.01564   0.05030   2.79631
   D42       -0.09549   0.00001  -0.04131  -0.07581  -0.11715  -0.21264
   D43        2.03019  -0.00019  -0.05220  -0.07531  -0.12749   1.90270
   D44       -2.18694  -0.00050  -0.05488  -0.08409  -0.13896  -2.32590
   D45       -2.17358  -0.00014  -0.04604  -0.07545  -0.12150  -2.29508
   D46       -0.04789  -0.00034  -0.05693  -0.07494  -0.13185  -0.17974
   D47        2.01816  -0.00065  -0.05961  -0.08372  -0.14332   1.87484
   D48        2.00284  -0.00001  -0.03996  -0.07502  -0.11501   1.88784
   D49       -2.15466  -0.00021  -0.05084  -0.07451  -0.12535  -2.28001
   D50       -0.08860  -0.00052  -0.05353  -0.08329  -0.13683  -0.22543
   D51       -1.08180  -0.00019   0.05174  -0.00159   0.05044  -1.03137
   D52        1.00993   0.00017   0.06436   0.00435   0.06883   1.07876
   D53        3.09954   0.00007   0.06569   0.00628   0.07215  -3.11149
   D54        3.06567  -0.00028   0.06127  -0.00494   0.05650   3.12217
   D55       -1.12577   0.00008   0.07389   0.00100   0.07489  -1.05088
   D56        0.96383  -0.00001   0.07522   0.00293   0.07821   1.04204
   D57        1.03135   0.00033   0.06677   0.00795   0.07485   1.10620
   D58        3.12309   0.00069   0.07939   0.01388   0.09325  -3.06685
   D59       -1.07049   0.00059   0.08072   0.01581   0.09657  -0.97392
   D60       -0.86974  -0.00025  -0.15702  -0.03375  -0.19013  -1.05987
   D61        2.22330  -0.00064  -0.12325  -0.08654  -0.20990   2.01340
   D62       -2.99280  -0.00042  -0.16940  -0.03652  -0.20533   3.08506
   D63        0.10025  -0.00081  -0.13563  -0.08931  -0.22510  -0.12485
   D64        1.24923  -0.00042  -0.17321  -0.04184  -0.21455   1.03467
   D65       -1.94091  -0.00081  -0.13943  -0.09462  -0.23433  -2.17524
   D66        3.10231  -0.00113  -0.04248  -0.04509  -0.08617   3.01614
   D67        0.01069  -0.00077  -0.07790   0.00910  -0.06672  -0.05603
   D68       -3.05686   0.00126   0.02409   0.01337   0.03795  -3.01891
   D69        0.03349   0.00092   0.06089  -0.04251   0.01797   0.05146
   D70       -0.49210   0.00125   0.09008   0.10533   0.19713  -0.29497
   D71        0.19718  -0.00029  -0.03257   0.04823   0.01107   0.20825
   D72       -0.08308  -0.00033  -0.04474  -0.06541  -0.11011  -0.19319
   D73        2.00013   0.00002  -0.03908  -0.05863  -0.09775   1.90239
   D74       -2.24138  -0.00044  -0.04405  -0.06418  -0.10823  -2.34961
   D75       -2.17107  -0.00029  -0.04540  -0.06467  -0.11002  -2.28109
   D76       -0.08785   0.00006  -0.03973  -0.05789  -0.09766  -0.18551
   D77        1.95381  -0.00039  -0.04471  -0.06344  -0.10815   1.84567
   D78        2.02426  -0.00027  -0.04270  -0.06613  -0.10879   1.91547
   D79       -2.17571   0.00009  -0.03704  -0.05935  -0.09643  -2.27214
   D80       -0.13404  -0.00037  -0.04201  -0.06490  -0.10691  -0.24095
   D81        1.82853  -0.00042  -0.11590  -0.05465  -0.17067   1.65786
   D82       -1.23572  -0.00030  -0.09526  -0.04226  -0.13759  -1.37331
   D83       -0.28125  -0.00066  -0.11957  -0.05971  -0.17929  -0.46054
   D84        2.93769  -0.00053  -0.09894  -0.04732  -0.14621   2.79148
   D85       -2.29437  -0.00039  -0.12080  -0.05575  -0.17666  -2.47103
   D86        0.92457  -0.00027  -0.10016  -0.04336  -0.14358   0.78099
   D87       -3.05726   0.00026   0.02156   0.00680   0.02887  -3.02840
   D88        0.11745   0.00020   0.01981   0.01662   0.03662   0.15407
   D89        0.01795   0.00011   0.00368  -0.00397  -0.00004   0.01791
   D90       -3.09052   0.00005   0.00193   0.00585   0.00771  -3.08280
   D91        3.07401  -0.00016  -0.02098  -0.00647  -0.02762   3.04639
   D92       -0.08361  -0.00018  -0.02364  -0.01228  -0.03590  -0.11951
   D93       -0.00675  -0.00010  -0.00474   0.00302  -0.00193  -0.00868
   D94        3.11882  -0.00012  -0.00740  -0.00279  -0.01021   3.10860
   D95       -0.02284  -0.00010  -0.00136   0.00355   0.00198  -0.02086
   D96        2.85854  -0.00019  -0.03067  -0.00607  -0.03687   2.82167
   D97        3.08817  -0.00006   0.00010  -0.00559  -0.00547   3.08271
   D98       -0.31364  -0.00015  -0.02922  -0.01521  -0.04432  -0.35796
   D99       -0.00744   0.00004   0.00408  -0.00091   0.00324  -0.00420
   D100       3.14000  -0.00007  -0.00504  -0.00680  -0.01151   3.12849
   D101      -3.13294   0.00006   0.00669   0.00494   0.01150  -3.12144
   D102       0.01450  -0.00005  -0.00243  -0.00095  -0.00325   0.01125
   D103       0.01833   0.00004  -0.00166  -0.00158  -0.00317   0.01517
   D104      -2.84600   0.00028   0.03363   0.00746   0.04195  -2.80405
   D105      -3.12925   0.00014   0.00766   0.00446   0.01196  -3.11729
   D106       0.28960   0.00039   0.04294   0.01351   0.05707   0.34667
   D107      -1.11955   0.00031   0.00637   0.01646   0.02266  -1.09689
   D108      -2.97488   0.00045   0.03880   0.01954   0.05795  -2.91693
   D109       0.71477  -0.00030   0.00494   0.00301   0.00909   0.72386
   D110       1.70441   0.00013  -0.03081   0.00517  -0.02592   1.67849
   D111      -0.15091   0.00027   0.00162   0.00826   0.00936  -0.14155
   D112      -2.74445  -0.00048  -0.03223  -0.00827  -0.03950  -2.78394
   D113      -0.04571  -0.00015  -0.02301  -0.03982  -0.06278  -0.10850
   D114      -2.16810  -0.00038  -0.02942  -0.04062  -0.07006  -2.23817
   D115       2.08492   0.00006  -0.02079  -0.03561  -0.05642   2.02850
   D116       2.05993  -0.00010  -0.01959  -0.04003  -0.05958   2.00035
   D117      -0.06246  -0.00033  -0.02600  -0.04084  -0.06686  -0.12932
   D118      -2.09263   0.00012  -0.01737  -0.03583  -0.05322  -2.14585
   D119      -2.13713  -0.00013  -0.02314  -0.03853  -0.06162  -2.19875
   D120       2.02367  -0.00036  -0.02955  -0.03933  -0.06890   1.95477
   D121      -0.00650   0.00008  -0.02092  -0.03432  -0.05526  -0.06176
   D122      -0.43633   0.00015   0.01960   0.02088   0.04031  -0.39601
   D123       2.72431   0.00013   0.01569   0.01954   0.03504   2.75936
   D124       1.69255   0.00033   0.02393   0.02192   0.04580   1.73835
   D125      -1.43000   0.00031   0.02002   0.02057   0.04053  -1.38947
   D126      -2.57518  -0.00013   0.01950   0.01481   0.03426  -2.54092
   D127       0.58546  -0.00015   0.01559   0.01346   0.02899   0.61445
   D128      -3.13245   0.00005  -0.00883   0.00966   0.00060  -3.13185
   D129       0.01380   0.00005  -0.00180   0.00299   0.00102   0.01483
   D130      -0.00727   0.00005  -0.00554   0.01082   0.00509  -0.00219
   D131       3.13898   0.00006   0.00150   0.00415   0.00552  -3.13869
   D132       3.13419  -0.00003   0.01033  -0.01139  -0.00087   3.13331
   D133      -0.01195  -0.00001   0.00146  -0.00288  -0.00143  -0.01339
   D134       0.00726  -0.00004   0.00731  -0.01247  -0.00496   0.00230
   D135      -3.13888  -0.00002  -0.00156  -0.00395  -0.00552   3.13878
   D136       0.00472  -0.00004   0.00180  -0.00535  -0.00342   0.00130
   D137      -3.04190  -0.00015  -0.02747  -0.01705  -0.04489  -3.08679
   D138      -3.14114  -0.00005  -0.00465   0.00077  -0.00378   3.13826
   D139       0.09542  -0.00016  -0.03392  -0.01092  -0.04525   0.05016
   D140      -0.00463   0.00002  -0.00651   0.00967   0.00305  -0.00158
   D141       3.13239   0.00004  -0.00596   0.00660   0.00037   3.13276
   D142       3.14151   0.00000   0.00236   0.00117   0.00359  -3.13809
   D143      -0.00466   0.00001   0.00291  -0.00191   0.00091  -0.00375
   D144      -0.00002   0.00002   0.00289  -0.00268   0.00020   0.00018
   D145       3.04579   0.00022   0.03429   0.00962   0.04321   3.08899
   D146      -3.13696   0.00000   0.00235   0.00045   0.00297  -3.13399
   D147      -0.09116   0.00020   0.03375   0.01274   0.04597  -0.04519
   D148      -1.10222  -0.00012  -0.01741  -0.01318  -0.03124  -1.13346
   D149       1.15427  -0.00016   0.01653  -0.00146   0.01470   1.16897
   D150      -3.13564   0.00004   0.02225   0.00593   0.02840  -3.10724
   D151       2.15258  -0.00030  -0.05362  -0.02722  -0.08136   2.07122
   D152      -1.87412  -0.00035  -0.01969  -0.01551  -0.03541  -1.90953
   D153       0.11916  -0.00015  -0.01397  -0.00811  -0.02172   0.09744
   D154      -0.38485   0.00022   0.04494   0.00691   0.04809  -0.33676
   D155       1.99425  -0.00007   0.05271   0.01393   0.06542   2.05967
   D156       0.64228  -0.00087  -0.07125  -0.10201  -0.17427   0.46801
   D157      -1.76719   0.00032  -0.07284  -0.08966  -0.16389  -1.93108
   D158      -0.20457   0.00029   0.04598   0.00635   0.05275  -0.15182
   D159      -2.45758   0.00041   0.00464  -0.00427   0.00143  -2.45616
   D160       1.83496   0.00026  -0.00047  -0.00898  -0.00941   1.82554
   D161       2.00728  -0.00072   0.02858   0.01149   0.04022   2.04750
   D162      -0.24573  -0.00061  -0.01276   0.00087  -0.01111  -0.25684
   D163      -2.23638  -0.00075  -0.01787  -0.00384  -0.02195  -2.25832
         Item               Value     Threshold  Converged?
 Maximum Force            0.006263     0.000450     NO 
 RMS     Force            0.000657     0.000300     NO 
 Maximum Displacement     0.733689     0.001800     NO 
 RMS     Displacement     0.131086     0.001200     NO 
 Predicted change in Energy=-2.261345D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.697790   -2.956086    3.021939
      2          6           0       -2.231018   -3.839739    1.829922
      3          6           0       -1.087583   -3.225647    1.068000
      4          6           0       -1.071595   -2.203567    0.136193
      5          7           0        0.259699   -3.568574    1.255276
      6          6           0        1.041102   -2.766730    0.467486
      7          7           0        0.257741   -1.915048   -0.217131
      8          6           0       -4.339873   -0.076813    1.146794
      9          6           0       -5.103462    0.779138    0.091473
     10          6           0       -5.072134    0.153337   -1.328119
     11          6           0       -3.639382   -0.011066   -1.811109
     12          8           0       -2.901602    1.078841   -1.927355
     13          8           0       -3.151501   -1.192644   -2.021807
     14          6           0       -1.554642    3.944695    2.890272
     15          6           0       -1.389083    4.353899    1.385771
     16          6           0       -0.441240    3.456710    0.643898
     17          6           0       -0.676456    2.340034   -0.135790
     18          7           0        0.955577    3.557746    0.733971
     19          6           0        1.521657    2.525619    0.038115
     20          7           0        0.554626    1.758249   -0.493780
     21          6           0        5.801383    0.233376    2.174074
     22          6           0        6.030221   -0.351257    0.748384
     23          6           0        4.797894   -0.331529   -0.117551
     24          6           0        3.448166   -0.286049    0.189758
     25          7           0        4.843971   -0.375725   -1.519322
     26          6           0        3.566605   -0.353765   -2.013339
     27          7           0        2.697051   -0.299356   -0.993378
     28          1           0       -3.550204   -3.425936    3.526676
     29          1           0       -3.008597   -1.967668    2.673609
     30          1           0       -1.896003   -2.827078    3.759531
     31          1           0       -3.069914   -3.989623    1.141486
     32          1           0       -1.950217   -4.835514    2.197200
     33          1           0       -1.912313   -1.709692   -0.326754
     34          1           0        0.597356   -4.308382    1.858491
     35          1           0        2.114848   -2.827924    0.412411
     36          1           0       -4.103067   -1.069465    0.743548
     37          1           0       -4.942321   -0.226931    2.051009
     38          1           0       -3.398068    0.399424    1.450034
     39          1           0       -6.149885    0.899468    0.394804
     40          1           0       -4.672928    1.784630    0.028606
     41          1           0       -5.559900   -0.826119   -1.342418
     42          1           0       -5.596641    0.812175   -2.031225
     43          1           0       -1.105421    2.965618    3.091296
     44          1           0       -2.614523    3.883373    3.158930
     45          1           0       -1.087058    4.676341    3.559417
     46          1           0       -2.356603    4.307127    0.877762
     47          1           0       -1.060249    5.398241    1.313337
     48          1           0       -1.624290    1.951194   -0.480287
     49          1           0        1.461181    4.289757    1.216932
     50          1           0        2.582843    2.374243   -0.063283
     51          1           0        4.803612    0.668250    2.287493
     52          1           0        5.919143   -0.536755    2.943202
     53          1           0        6.526412    1.024987    2.389124
     54          1           0        6.391372   -1.385188    0.831119
     55          1           0        6.831750    0.202396    0.242752
     56          1           0        2.974459   -0.241347    1.155988
     57          1           0        5.687058   -0.413113   -2.079969
     58          1           0        3.317830   -0.370763   -3.062642
     59          8           0       -0.829750   -0.147522   -2.267259
     60          1           0       -1.471869   -0.929335   -2.353292
     61          1           0       -1.591288    0.614936   -2.223092
     62         29           0        0.695829   -0.161349   -1.156100
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1692223      0.1017326      0.0846520
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3264.1418296662 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20501 LenP2D=   77880.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.46D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999798   -0.019460   -0.004997   -0.001023 Ang=  -2.31 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.94824480     A.U. after   20 cycles
            NFock= 20  Conv=0.17D-08     -V/T= 2.0541
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20501 LenP2D=   77880.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000229708    0.000508988    0.000389961
      3        6          -0.001259001   -0.000870885    0.000254998
      4        6          -0.000010128    0.000204079   -0.000376953
      5        7           0.000195416   -0.000611384    0.001082124
      6        6           0.001048990    0.000760438   -0.000447276
      7        7          -0.001338524    0.001668035   -0.001145201
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000142272   -0.002135161    0.000805863
     10        6           0.001563728    0.001069006   -0.002526647
     11        6           0.000386095    0.000017458    0.000927430
     12        8          -0.000620233   -0.001075482    0.000036754
     13        8          -0.002008436    0.000452064    0.000060442
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000024595   -0.000654871    0.000904881
     16        6          -0.000361981    0.002476108    0.000437749
     17        6           0.000559273   -0.001431650   -0.000471555
     18        7          -0.000067026    0.000931597    0.000276293
     19        6           0.000714236   -0.000869730   -0.000738169
     20        7          -0.001274864   -0.001000997    0.000207174
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000505175    0.000479738    0.000172217
     23        6           0.002034846    0.000157989    0.000630193
     24        6          -0.000796872    0.000179499    0.000629835
     25        7           0.000570959   -0.000584391    0.000052165
     26        6          -0.000607884   -0.000151301   -0.000409699
     27        7          -0.001292584    0.000570472   -0.001055463
     28        1           0.000007149    0.000004223    0.000031374
     29        1           0.000007913    0.000250716   -0.000042948
     30        1           0.000232902    0.000169616    0.000162176
     31        1          -0.000289282    0.000210614   -0.000352786
     32        1           0.000311420   -0.000554575    0.000257462
     33        1           0.000532291   -0.000153486    0.000698448
     34        1          -0.000149558   -0.000173806    0.000281020
     35        1          -0.000001353   -0.000046345   -0.000124686
     36        1          -0.000688615   -0.000000655    0.000083664
     37        1           0.000276904    0.000811831    0.000372200
     38        1           0.000608103   -0.000628101   -0.000390780
     39        1          -0.000958590   -0.000427881   -0.000369817
     40        1           0.000132785    0.000788124    0.000471600
     41        1           0.000022742   -0.000076109    0.000748859
     42        1          -0.000602303    0.000540612   -0.000000692
     43        1          -0.000503341   -0.000443002   -0.000084718
     44        1          -0.000009322    0.000582116    0.000099046
     45        1           0.000533680   -0.000359815    0.000120964
     46        1          -0.000529602   -0.000559670   -0.000094145
     47        1           0.000081497    0.000589885   -0.000079669
     48        1           0.000182405   -0.000188840   -0.000184557
     49        1          -0.000043817    0.000354322    0.000152100
     50        1          -0.000082279   -0.000157752   -0.000065464
     51        1          -0.000099886    0.000495251   -0.000191213
     52        1          -0.000505797   -0.000001088    0.000097017
     53        1           0.000168249   -0.000195075    0.000257891
     54        1           0.000285450   -0.000582729    0.000073520
     55        1           0.000038218    0.000702965   -0.000609047
     56        1           0.000167728   -0.000025125    0.000074799
     57        1           0.000390287   -0.000076168    0.000020665
     58        1          -0.000159754   -0.000055663   -0.000049605
     59        8          -0.000182584   -0.002644655   -0.002579983
     60        1           0.002533832   -0.000908199    0.000379082
     61        1          -0.002659924    0.005322121   -0.000531916
     62       29           0.003944317   -0.002830844    0.002553844
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005322121 RMS     0.000926254

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005078722 RMS     0.000524356
 Search for a local minimum.
 Step number  12 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12
 DE= -2.51D-03 DEPred=-2.26D-03 R= 1.11D+00
 TightC=F SS=  1.41D+00  RLast= 1.00D+00 DXNew= 4.5205D+00 3.0011D+00
 Trust test= 1.11D+00 RLast= 1.00D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00122   0.00305   0.00328   0.00338   0.00389
     Eigenvalues ---    0.00484   0.00584   0.00718   0.00884   0.00904
     Eigenvalues ---    0.01049   0.01480   0.01612   0.01650   0.01710
     Eigenvalues ---    0.01735   0.01867   0.02107   0.02144   0.02211
     Eigenvalues ---    0.02257   0.02300   0.02325   0.02342   0.02361
     Eigenvalues ---    0.02385   0.02432   0.02466   0.02511   0.02560
     Eigenvalues ---    0.02589   0.02667   0.02723   0.02730   0.02732
     Eigenvalues ---    0.03481   0.03853   0.03955   0.04061   0.04097
     Eigenvalues ---    0.04213   0.04424   0.04807   0.04925   0.05139
     Eigenvalues ---    0.05301   0.05343   0.05361   0.05365   0.05397
     Eigenvalues ---    0.05410   0.05472   0.05503   0.05517   0.05520
     Eigenvalues ---    0.05594   0.05606   0.07072   0.07650   0.08325
     Eigenvalues ---    0.08926   0.09414   0.09497   0.09638   0.10285
     Eigenvalues ---    0.11111   0.11499   0.12238   0.12578   0.12711
     Eigenvalues ---    0.12828   0.12892   0.12951   0.13146   0.14702
     Eigenvalues ---    0.15543   0.15872   0.15973   0.15983   0.15990
     Eigenvalues ---    0.15992   0.15995   0.15999   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16006   0.16024
     Eigenvalues ---    0.16028   0.16213   0.16503   0.19229   0.21117
     Eigenvalues ---    0.21654   0.21998   0.22195   0.22491   0.22595
     Eigenvalues ---    0.22643   0.22785   0.22869   0.23211   0.23407
     Eigenvalues ---    0.24079   0.24152   0.24689   0.24867   0.25051
     Eigenvalues ---    0.25523   0.28090   0.28781   0.29061   0.29105
     Eigenvalues ---    0.29657   0.30303   0.32168   0.32560   0.32777
     Eigenvalues ---    0.37096   0.37180   0.37221   0.37228   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37233   0.37236
     Eigenvalues ---    0.37251   0.37274   0.38029   0.40814   0.43098
     Eigenvalues ---    0.43472   0.43826   0.46820   0.47015   0.47443
     Eigenvalues ---    0.47688   0.47689   0.47854   0.50466   0.50537
     Eigenvalues ---    0.50991   0.58203   0.58570   0.58997   0.59698
     Eigenvalues ---    0.59796   0.59898   0.73235   0.766341000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11
 RFO step:  Lambda=-3.36264688D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.39669   -0.39669
 Iteration  1 RMS(Cart)=  0.17957512 RMS(Int)=  0.02810460
 Iteration  2 RMS(Cart)=  0.05048253 RMS(Int)=  0.00229292
 Iteration  3 RMS(Cart)=  0.00245046 RMS(Int)=  0.00091521
 New curvilinear step failed, DQL= 3.03D-04 SP=-4.03D-02.
 ITry= 1 IFail=1 DXMaxC= 1.50D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17468310 RMS(Int)=  0.02256213
 Iteration  2 RMS(Cart)=  0.03778306 RMS(Int)=  0.00154027
 Iteration  3 RMS(Cart)=  0.00149742 RMS(Int)=  0.00080490
 New curvilinear step failed, DQL= 2.02D-04 SP=-4.15D-02.
 ITry= 2 IFail=1 DXMaxC= 1.39D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16984322 RMS(Int)=  0.01745539
 Iteration  2 RMS(Cart)=  0.02615841 RMS(Int)=  0.00101697
 Iteration  3 RMS(Cart)=  0.00081239 RMS(Int)=  0.00070619
 New curvilinear step failed, DQL= 1.03D-04 SP=-4.19D-02.
 ITry= 3 IFail=1 DXMaxC= 1.27D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16123695 RMS(Int)=  0.01310975
 Iteration  2 RMS(Cart)=  0.01826582 RMS(Int)=  0.00070947
 Iteration  3 RMS(Cart)=  0.00038774 RMS(Int)=  0.00061920
 New curvilinear step failed, DQL= 2.28D-05 SP=-5.95D-02.
 ITry= 4 IFail=1 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14753016 RMS(Int)=  0.00956188
 Iteration  2 RMS(Cart)=  0.01347898 RMS(Int)=  0.00056085
 Iteration  3 RMS(Cart)=  0.00016824 RMS(Int)=  0.00054399
 New curvilinear step failed, DQL= 1.68D-05 SP=-1.18D-02.
 ITry= 5 IFail=1 DXMaxC= 1.03D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13193150 RMS(Int)=  0.00728048
 Iteration  2 RMS(Cart)=  0.01051292 RMS(Int)=  0.00048540
 Iteration  3 RMS(Cart)=  0.00009260 RMS(Int)=  0.00048048
 New curvilinear step failed, DQL= 3.72D-07 SP=-1.78D-01.
 ITry= 6 IFail=1 DXMaxC= 9.15D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11577487 RMS(Int)=  0.00550215
 Iteration  2 RMS(Cart)=  0.00799862 RMS(Int)=  0.00043002
 Iteration  3 RMS(Cart)=  0.00005248 RMS(Int)=  0.00042830
 New curvilinear step failed, DQL= 3.26D-06 SP=-9.51D-03.
 ITry= 7 IFail=1 DXMaxC= 7.94D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09967194 RMS(Int)=  0.00398496
 Iteration  2 RMS(Cart)=  0.00586321 RMS(Int)=  0.00038709
 Iteration  3 RMS(Cart)=  0.00002718 RMS(Int)=  0.00038659
 New curvilinear step failed, DQL= 1.38D-05 SP=-1.08D-03.
 ITry= 8 IFail=1 DXMaxC= 6.74D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08370504 RMS(Int)=  0.00273425
 Iteration  2 RMS(Cart)=  0.00410961 RMS(Int)=  0.00035414
 Iteration  3 RMS(Cart)=  0.00001225 RMS(Int)=  0.00035403
 New curvilinear step failed, DQL= 3.01D-05 SP=-2.01D-04.
 ITry= 9 IFail=1 DXMaxC= 5.53D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06802017 RMS(Int)=  0.00175594
 Iteration  2 RMS(Cart)=  0.00274211 RMS(Int)=  0.00032887
 Iteration  3 RMS(Cart)=  0.00000441 RMS(Int)=  0.00032885
 New curvilinear step failed, DQL= 4.73D-05 SP=-3.59D-05.
 ITry=10 IFail=1 DXMaxC= 4.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.04314504 RMS(Int)=  0.06826455 XScale=  5.00271958
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.04319287 RMS(Int)=  0.05146726 XScale=  2.50472532
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.04344665 RMS(Int)=  0.03516734 XScale=  1.67125083
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.04425840 RMS(Int)=  0.01982039 XScale=  1.25086135
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.04722654 RMS(Int)=  0.00823305 XScale=  0.98786839
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00944531 RMS(Int)=  0.01646505 XScale=  1.18822983
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00960151 RMS(Int)=  0.01306628 XScale=  1.13100727
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00982617 RMS(Int)=  0.00957983 XScale=  1.07844852
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.01019763 RMS(Int)=  0.00592156 XScale=  1.03007082
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.01109891 RMS(Int)=  0.00233169 XScale=  0.98647973
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00221978 RMS(Int)=  0.00497532 XScale=  1.02129896
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00225565 RMS(Int)=  0.00399130 XScale=  1.01296737
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00230520 RMS(Int)=  0.00296115 XScale=  1.00527618
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00238542 RMS(Int)=  0.00188881 XScale=  0.99870328
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00095417 RMS(Int)=  0.00250833 XScale=  1.00266537
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00096835 RMS(Int)=  0.00204831 XScale=  1.00034067
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00098811 RMS(Int)=  0.00158909 XScale=  0.99844124
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00059287 RMS(Int)=  0.00176511 XScale=  0.99920595
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00060134 RMS(Int)=  0.00148656 XScale=  0.99828874
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00048107 RMS(Int)=  0.00153973 XScale=  0.99847355
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00009621 RMS(Int)=  0.00171863 XScale=  0.99906035
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00009641 RMS(Int)=  0.00167231 XScale=  0.99892103
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00009255 RMS(Int)=  0.00167415 XScale=  0.99892661
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00001851 RMS(Int)=  0.00170969 XScale=  0.99903364
 RedQX1 iteration     9 Try  2 RMS(Cart)=  0.00001852 RMS(Int)=  0.00170075 XScale=  0.99900716
 RedQX1 iteration     9 Try  3 RMS(Cart)=  0.00001852 RMS(Int)=  0.00169182 XScale=  0.99898092
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00001823 RMS(Int)=  0.00169196 XScale=  0.99898134
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000365 RMS(Int)=  0.00169899 XScale=  0.99900200
 RedQX1 iteration    11 Try  2 RMS(Cart)=  0.00000365 RMS(Int)=  0.00169723 XScale=  0.99899684
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000364 RMS(Int)=  0.00169723 XScale=  0.99899685
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000073 RMS(Int)=  0.00169864 XScale=  0.99900097
 RedQX1 iteration    13 Try  2 RMS(Cart)=  0.00000073 RMS(Int)=  0.00169829 XScale=  0.99899994
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000073 RMS(Int)=  0.00169829 XScale=  0.99899994
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000015 RMS(Int)=  0.00169857 XScale=  0.99900076
 RedQX1 iteration    15 Try  2 RMS(Cart)=  0.00000015 RMS(Int)=  0.00169850 XScale=  0.99900056
 RedQX1 iteration    15 Try  3 RMS(Cart)=  0.00000015 RMS(Int)=  0.00169843 XScale=  0.99900035
 RedQX1 iteration    15 Try  4 RMS(Cart)=  0.00000015 RMS(Int)=  0.00169836 XScale=  0.99900015
 RedQX1 iteration    15 Try  5 RMS(Cart)=  0.00000015 RMS(Int)=  0.00169829 XScale=  0.99899994
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000015 RMS(Int)=  0.00169829 XScale=  0.99899994
 RedQX1 iteration    17 Try  1 RMS(Cart)=  0.00000003 RMS(Int)=  0.00169834 XScale=  0.99900010
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00005809 RMS(Int)=  0.00008226 XScale=  4.99016863
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00005804 RMS(Int)=  0.00006321 XScale=  2.50499665
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00005803 RMS(Int)=  0.00004498 XScale=  1.67716850
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00005813 RMS(Int)=  0.00002873 XScale=  1.26368959
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00005879 RMS(Int)=  0.00001961 XScale=  1.01560213
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000689 RMS(Int)=  0.00001921 XScale=  1.01670767
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041   0.00045   0.00001   0.00000   0.00002  -5.82039
    Y1       -3.67066   0.00042   0.00000   0.00000   0.00001  -3.67065
    Z1        6.21173   0.00053  -0.00001   0.00000  -0.00001   6.21172
    X8       -8.44797   0.00016  -0.00001   0.00000  -0.00003  -8.44801
    Y8        1.27808  -0.00036   0.00000   0.00000  -0.00001   1.27807
    Z8        1.69549  -0.00012   0.00001   0.00000   0.00000   1.69549
   X14       -2.73342  -0.00001   0.00000   0.00000   0.00000  -2.73341
   Y14        8.96345  -0.00050   0.00000   0.00000   0.00001   8.96346
   Z14        3.83786   0.00036   0.00000   0.00000   0.00000   3.83786
   X21       10.66066  -0.00032   0.00000   0.00000   0.00001  10.66067
   Y21        0.91710   0.00026   0.00000   0.00000  -0.00001   0.91709
   Z21        4.16704   0.00012   0.00000   0.00000   0.00001   4.16704
    R1        2.93950  -0.00019  -0.00020  -0.00086  -0.00066   2.93884
    R2        2.07193   0.00001  -0.00016  -0.00002  -0.00003   2.07189
    R3        2.06569   0.00023  -0.00054  -0.00035  -0.00072   2.06497
    R4        2.07315   0.00031  -0.00088  -0.00046  -0.00131   2.07184
    R5        2.84407  -0.00013  -0.00036  -0.00045   0.00013   2.84420
    R6        2.07023   0.00040  -0.00079  -0.00019  -0.00097   2.06926
    R7        2.07467   0.00066  -0.00086   0.00052  -0.00021   2.07446
    R8        2.61382   0.00074  -0.00134   0.00010  -0.00109   2.61273
    R9        2.65090   0.00069  -0.00146  -0.00126  -0.00241   2.64849
   R10        2.65587   0.00021   0.00070   0.00217   0.00330   2.65916
   R11        2.03971  -0.00082   0.00147  -0.00042   0.00117   2.04088
   R12        2.58703   0.00153  -0.00115   0.00093   0.00026   2.58729
   R13        1.91339   0.00027  -0.00058  -0.00034  -0.00088   1.91250
   R14        2.54076   0.00064  -0.00185  -0.00185  -0.00363   2.53713
   R15        2.03504   0.00001  -0.00027  -0.00034  -0.00059   2.03445
   R16        3.84922  -0.00036   0.01522   0.02911   0.04458   3.89380
   R17        2.94544  -0.00009  -0.00411  -0.00872  -0.00660   2.93884
   R18        2.07357  -0.00013  -0.00045  -0.00118   0.00803   2.08161
   R19        2.07275   0.00018  -0.00073  -0.00052   0.00315   2.07590
   R20        2.07505   0.00018   0.00002   0.00065   0.01102   2.08607
   R21        2.93234   0.00024   0.00112   0.00341   0.00973   2.94206
   R22        2.07138   0.00074  -0.00079   0.00107   0.00087   2.07225
   R23        2.07037   0.00065  -0.00045   0.00105   0.00370   2.07407
   R24        2.87405  -0.00043  -0.00770  -0.01438  -0.02204   2.85202
   R25        2.06789   0.00015  -0.00174  -0.00235   0.00038   2.06827
   R26        2.07314   0.00053  -0.00105  -0.00013   0.00445   2.07758
   R27        2.49682  -0.00076   0.00306   0.00335   0.00624   2.50306
   R28        2.44831  -0.00003   0.00298   0.00656   0.01109   2.45940
   R29        2.68553  -0.00045  -0.06617  -0.07788  -0.14460   2.54093
   R30        3.27331   0.00207  -0.02361   0.10206   0.07896   3.35227
   R31        2.96294  -0.00025   0.00019  -0.00127   0.00111   2.96405
   R32        2.07078   0.00019  -0.00116  -0.00118   0.00750   2.07828
   R33        2.06947   0.00006  -0.00001   0.00030   0.00527   2.07474
   R34        2.07155   0.00004  -0.00022  -0.00014   0.00918   2.08073
   R35        2.83694   0.00020  -0.00055   0.00094   0.00051   2.83745
   R36        2.06695   0.00054  -0.00058   0.00079   0.00216   2.06910
   R37        2.07356   0.00058  -0.00102   0.00009   0.00132   2.07488
   R38        2.61179   0.00199  -0.00122   0.00185  -0.00009   2.61171
   R39        2.65197   0.00040  -0.00198  -0.00158  -0.00316   2.64881
   R40        2.66055  -0.00010  -0.00024  -0.00109  -0.00166   2.65889
   R41        2.04253  -0.00004  -0.00163  -0.00304  -0.00459   2.03795
   R42        2.58413   0.00164  -0.00146   0.00177   0.00081   2.58493
   R43        1.91295   0.00030  -0.00060  -0.00033  -0.00089   1.91205
   R44        2.54020   0.00025  -0.00258  -0.00426  -0.00678   2.53343
   R45        2.03469  -0.00004   0.00001  -0.00001   0.00008   2.03477
   R46        3.84663  -0.00020   0.00544   0.01314   0.01815   3.86479
   R47        2.94382   0.00007  -0.00184  -0.00329  -0.00513   2.93870
   R48        2.06796   0.00032  -0.00078  -0.00015   0.00142   2.06938
   R49        2.06882   0.00006  -0.00021  -0.00003   0.00182   2.07064
   R50        2.06885   0.00001  -0.00021  -0.00020   0.00175   2.07060
   R51        2.84645  -0.00041  -0.00074  -0.00308  -0.00423   2.84222
   R52        2.07551   0.00064  -0.00068   0.00079   0.00015   2.07566
   R53        2.07409   0.00060  -0.00065   0.00072   0.00014   2.07423
   R54        2.61730   0.00128  -0.00203  -0.00110  -0.00318   2.61412
   R55        2.65171   0.00047  -0.00066   0.00025  -0.00024   2.65147
   R56        2.64842   0.00094  -0.00115   0.00024  -0.00130   2.64712
   R57        2.03529  -0.00002  -0.00010  -0.00002   0.00020   2.03549
   R58        2.58844   0.00144  -0.00097   0.00137   0.00064   2.58908
   R59        1.91462   0.00033  -0.00070  -0.00039  -0.00074   1.91388
   R60        2.53491   0.00046  -0.00143  -0.00140  -0.00227   2.53265
   R61        2.03812   0.00009  -0.00019   0.00001  -0.00015   2.03796
   R62        3.80319  -0.00012   0.01261   0.02197   0.03408   3.83728
   R63        1.91875   0.00013   0.00301  -0.00507  -0.00205   1.91670
   R64        2.03813   0.00508   0.02222   0.04708   0.06746   2.10559
   R65        3.56666   0.00315  -0.01006   0.01036  -0.00063   3.56603
    A1        1.92051   0.00002   0.00087   0.00255   0.00345   1.92396
    A2        1.93349   0.00007  -0.00086  -0.00118  -0.00200   1.93149
    A3        1.94197   0.00004  -0.00082  -0.00169  -0.00255   1.93943
    A4        1.88928  -0.00002  -0.00019  -0.00001  -0.00019   1.88910
    A5        1.88503  -0.00001  -0.00011  -0.00004  -0.00018   1.88485
    A6        1.89201  -0.00012   0.00114   0.00040   0.00154   1.89354
    A7        1.96507   0.00016   0.00027   0.00159   0.00345   1.96853
    A8        1.90657  -0.00025   0.00163   0.00099   0.00197   1.90854
    A9        1.91308   0.00021  -0.00060   0.00000  -0.00093   1.91215
   A10        1.89596  -0.00008   0.00273   0.00290   0.00506   1.90103
   A11        1.92317  -0.00018   0.00002  -0.00179  -0.00225   1.92092
   A12        1.85667   0.00014  -0.00423  -0.00395  -0.00791   1.84876
   A13        2.28015  -0.00020   0.00276   0.00675   0.00937   2.28951
   A14        2.16802   0.00037  -0.00315  -0.00685  -0.00956   2.15846
   A15        1.83328  -0.00018   0.00068   0.00040   0.00071   1.83399
   A16        1.90921   0.00063  -0.00093   0.00088   0.00030   1.90951
   A17        2.23705  -0.00044   0.00144  -0.00077   0.00019   2.23724
   A18        2.13527  -0.00019   0.00043   0.00092   0.00079   2.13606
   A19        1.90518  -0.00032  -0.00012  -0.00141  -0.00133   1.90385
   A20        2.18761  -0.00007   0.00106   0.00081   0.00174   2.18935
   A21        2.19007   0.00038  -0.00083   0.00063  -0.00032   2.18975
   A22        1.90867   0.00023   0.00026   0.00282   0.00303   1.91169
   A23        2.17155  -0.00005  -0.00135  -0.00335  -0.00467   2.16688
   A24        2.20295  -0.00019   0.00114   0.00053   0.00165   2.20460
   A25        1.86820  -0.00036   0.00008  -0.00244  -0.00255   1.86565
   A26        2.08986   0.00125   0.00449   0.02327   0.02699   2.11685
   A27        2.28470  -0.00090  -0.00583  -0.02250  -0.02731   2.25739
   A28        1.93232  -0.00035   0.00151  -0.00005  -0.00013   1.93218
   A29        1.94361  -0.00001  -0.00121  -0.00176  -0.00748   1.93613
   A30        1.94872   0.00031  -0.00110  -0.00039   0.00212   1.95084
   A31        1.87305   0.00020   0.00121   0.00467   0.01006   1.88312
   A32        1.88466  -0.00006   0.00044  -0.00145  -0.00149   1.88317
   A33        1.87841  -0.00010  -0.00077  -0.00083  -0.00268   1.87573
   A34        1.96931   0.00074   0.00255   0.00914   0.01183   1.98115
   A35        1.91836  -0.00006  -0.00099   0.00216   0.00250   1.92086
   A36        1.92872  -0.00035   0.00490   0.00098   0.00529   1.93401
   A37        1.89306  -0.00031  -0.00401  -0.00713  -0.01240   1.88066
   A38        1.88567  -0.00021   0.00276   0.00132   0.00501   1.89068
   A39        1.86532   0.00017  -0.00565  -0.00753  -0.01419   1.85113
   A40        1.93173   0.00002  -0.00251  -0.00748  -0.01573   1.91600
   A41        1.94328  -0.00089   0.00329  -0.00556   0.00139   1.94467
   A42        1.91185   0.00008  -0.00504  -0.00703  -0.01194   1.89991
   A43        1.89548   0.00025   0.00537   0.00792   0.01303   1.90850
   A44        1.88787   0.00034  -0.00302   0.00598   0.00556   1.89343
   A45        1.89236   0.00024   0.00201   0.00690   0.00820   1.90056
   A46        2.05421  -0.00057   0.00257   0.00433   0.00581   2.06002
   A47        2.10016   0.00005   0.00269   0.00471   0.00851   2.10867
   A48        2.12672   0.00053  -0.00567  -0.00873  -0.01460   2.11212
   A49        1.83784   0.00038   0.00408   0.02177   0.02096   1.85881
   A50        1.83137   0.00065  -0.00503  -0.01624  -0.02199   1.80939
   A51        1.94542  -0.00010  -0.00165  -0.00331  -0.00439   1.94103
   A52        1.93072   0.00004  -0.00078  -0.00150  -0.00655   1.92417
   A53        1.94603   0.00010  -0.00013   0.00028  -0.00011   1.94592
   A54        1.87729  -0.00001   0.00125   0.00151   0.00419   1.88148
   A55        1.88545  -0.00001   0.00137   0.00255   0.00432   1.88977
   A56        1.87595  -0.00003   0.00009   0.00073   0.00313   1.87909
   A57        1.96587   0.00029  -0.00337  -0.00197  -0.00627   1.95960
   A58        1.91889  -0.00025   0.00192   0.00118   0.00368   1.92257
   A59        1.92131  -0.00006  -0.00105  -0.00433  -0.00493   1.91637
   A60        1.87907   0.00021   0.00457   0.01192   0.01600   1.89507
   A61        1.92513  -0.00038   0.00190  -0.00324  -0.00103   1.92410
   A62        1.84952   0.00018  -0.00385  -0.00326  -0.00711   1.84241
   A63        2.28390   0.00100   0.00175   0.00634   0.00677   2.29067
   A64        2.15758  -0.00036  -0.00313  -0.00532  -0.00749   2.15009
   A65        1.83773  -0.00064   0.00058  -0.00246  -0.00201   1.83572
   A66        1.90551   0.00053  -0.00099   0.00112   0.00050   1.90601
   A67        2.23916   0.00004  -0.00171  -0.00260  -0.00447   2.23470
   A68        2.13778  -0.00056   0.00260   0.00144   0.00383   2.14161
   A69        1.90184   0.00004  -0.00018   0.00113   0.00093   1.90277
   A70        2.18931  -0.00026   0.00073  -0.00103  -0.00031   2.18900
   A71        2.19176   0.00022  -0.00061  -0.00018  -0.00080   2.19096
   A72        1.91179   0.00016   0.00030  -0.00016  -0.00024   1.91155
   A73        2.16764   0.00011  -0.00041   0.00080   0.00054   2.16818
   A74        2.20372  -0.00027   0.00010  -0.00070  -0.00049   2.20323
   A75        1.86768  -0.00009   0.00031   0.00026   0.00072   1.86840
   A76        2.13303  -0.00008  -0.00573  -0.01279  -0.02041   2.11262
   A77        2.23597   0.00018   0.00075   0.00766   0.00928   2.24525
   A78        1.95836  -0.00008  -0.00025  -0.00180  -0.00230   1.95606
   A79        1.94245   0.00020   0.00007   0.00153   0.00105   1.94350
   A80        1.93248   0.00011  -0.00069  -0.00054  -0.00167   1.93081
   A81        1.88054  -0.00009   0.00109   0.00124   0.00274   1.88328
   A82        1.87143  -0.00006   0.00014  -0.00037   0.00014   1.87157
   A83        1.87488  -0.00008  -0.00032  -0.00002   0.00020   1.87508
   A84        1.98344  -0.00025   0.00131  -0.00188  -0.00157   1.98187
   A85        1.90992   0.00018   0.00019   0.00127   0.00183   1.91175
   A86        1.91727   0.00006   0.00067   0.00213   0.00294   1.92021
   A87        1.90144  -0.00009   0.00144   0.00039   0.00211   1.90356
   A88        1.90288   0.00001   0.00085   0.00114   0.00230   1.90519
   A89        1.84361   0.00011  -0.00490  -0.00317  -0.00814   1.83547
   A90        2.30522  -0.00028   0.00157   0.00033   0.00113   2.30635
   A91        2.14959   0.00053  -0.00225  -0.00110  -0.00284   2.14675
   A92        1.82832  -0.00025   0.00070   0.00074   0.00171   1.83003
   A93        1.91204   0.00031  -0.00036   0.00011  -0.00024   1.91180
   A94        2.25111  -0.00034   0.00195   0.00133   0.00330   2.25442
   A95        2.12002   0.00003  -0.00159  -0.00152  -0.00329   2.11673
   A96        1.90621   0.00002  -0.00076  -0.00149  -0.00267   1.90354
   A97        2.19109  -0.00022   0.00116   0.00087   0.00220   2.19328
   A98        2.18587   0.00019  -0.00040   0.00056   0.00034   2.18621
   A99        1.90809   0.00020   0.00017   0.00087   0.00111   1.90920
   A100       2.17213   0.00004  -0.00153  -0.00218  -0.00380   2.16834
   A101       2.20294  -0.00024   0.00136   0.00130   0.00267   2.20561
   A102       1.87011  -0.00028   0.00027  -0.00029  -0.00008   1.87003
   A103       2.21496  -0.00014   0.00638   0.00732   0.01259   2.22755
   A104       2.19677   0.00042  -0.00546  -0.00621  -0.01136   2.18541
   A105       1.67224   0.00051  -0.01164  -0.01896  -0.03063   1.64161
   A106       2.15966   0.00057  -0.00331  -0.00219  -0.00648   2.15318
   A107       2.15532  -0.00126   0.01518   0.00526   0.02051   2.17582
   A108       2.36608  -0.00084   0.01007   0.00265   0.00727   2.37335
   A109       2.66885  -0.00122   0.02630   0.04102   0.06453   2.73338
   A110       2.27444  -0.00080   0.02215   0.01750   0.03873   2.31317
   A111       1.68862   0.00001  -0.01258  -0.01667  -0.02738   1.66124
   A112       1.67484   0.00067  -0.00931   0.00399  -0.00538   1.66945
   A113       1.67834   0.00057  -0.00558   0.00295  -0.00200   1.67634
   A114       1.69973  -0.00082  -0.00078  -0.01901  -0.02029   1.67944
   A115       2.59030  -0.00004   0.02015   0.02459   0.04556   2.63586
    D1        3.11018  -0.00005   0.00411   0.00965   0.01363   3.12381
    D2        1.00224   0.00012  -0.00061   0.00426   0.00354   1.00578
    D3       -1.02573  -0.00002   0.00389   0.00845   0.01244  -1.01328
    D4        1.02168  -0.00009   0.00433   0.00876   0.01291   1.03459
    D5       -1.08627   0.00008  -0.00040   0.00337   0.00283  -1.08344
    D6       -3.11423  -0.00006   0.00410   0.00756   0.01173  -3.10250
    D7       -1.08438  -0.00002   0.00402   0.01019   0.01403  -1.07035
    D8        3.09086   0.00015  -0.00070   0.00480   0.00394   3.09480
    D9        1.06290   0.00001   0.00380   0.00899   0.01284   1.07574
   D10       -1.35462   0.00033  -0.00559  -0.01127  -0.01666  -1.37129
   D11        1.71372   0.00020  -0.00005  -0.00516  -0.00481   1.70891
   D12        0.75938   0.00006  -0.00152  -0.00700  -0.00838   0.75100
   D13       -2.45545  -0.00007   0.00403  -0.00089   0.00347  -2.45198
   D14        2.78694   0.00008  -0.00502  -0.01108  -0.01624   2.77070
   D15       -0.42790  -0.00004   0.00052  -0.00497  -0.00438  -0.43228
   D16        3.06081   0.00012   0.00175   0.01413   0.01651   3.07731
   D17       -0.14219   0.00016   0.01531   0.03333   0.04855  -0.09365
   D18       -0.01809   0.00021  -0.00282   0.00921   0.00671  -0.01138
   D19        3.06210   0.00025   0.01074   0.02840   0.03875   3.10085
   D20       -3.07580  -0.00008  -0.00180  -0.00962  -0.01181  -3.08761
   D21        0.09227   0.00004  -0.00515  -0.01058  -0.01577   0.07650
   D22        0.00827  -0.00019   0.00270  -0.00450  -0.00212   0.00615
   D23       -3.10685  -0.00006  -0.00065  -0.00546  -0.00608  -3.11293
   D24        0.02157  -0.00016   0.00195  -0.01072  -0.00897   0.01260
   D25       -2.85031   0.00008   0.00719  -0.00076   0.00585  -2.84446
   D26       -3.06289  -0.00018  -0.01074  -0.02851  -0.03877  -3.10166
   D27        0.34842   0.00006  -0.00550  -0.01855  -0.02395   0.32447
   D28        0.00502   0.00009  -0.00157  -0.00206  -0.00344   0.00158
   D29       -3.12960   0.00020  -0.00545  -0.00065  -0.00574  -3.13534
   D30        3.12009  -0.00004   0.00183  -0.00109   0.00056   3.12065
   D31       -0.01453   0.00007  -0.00205   0.00032  -0.00174  -0.01627
   D32       -0.01607   0.00005  -0.00021   0.00772   0.00751  -0.00855
   D33        2.81442   0.00025  -0.00395   0.00668   0.00324   2.81766
   D34        3.11839  -0.00006   0.00372   0.00627   0.00984   3.12824
   D35       -0.33430   0.00014  -0.00002   0.00522   0.00557  -0.32873
   D36        1.14282  -0.00041   0.01332   0.00072   0.01379   1.15661
   D37        2.95825   0.00010   0.00279  -0.00451  -0.00210   2.95615
   D38       -0.68908   0.00036   0.01493   0.01698   0.03389  -0.65519
   D39       -1.65497  -0.00034   0.01835   0.00691   0.02467  -1.63030
   D40        0.16046   0.00018   0.00782   0.00167   0.00879   0.16924
   D41        2.79631   0.00043   0.01995   0.02316   0.04477   2.84108
   D42       -0.21264  -0.00052  -0.04647  -0.26543  -0.31232  -0.52496
   D43        1.90270  -0.00046  -0.05057  -0.26682  -0.31838   1.58433
   D44       -2.32590  -0.00050  -0.05513  -0.27414  -0.33106  -2.65697
   D45       -2.29508  -0.00053  -0.04820  -0.27010  -0.31998  -2.61506
   D46       -0.17974  -0.00048  -0.05230  -0.27149  -0.32604  -0.50578
   D47        1.87484  -0.00052  -0.05685  -0.27882  -0.33872   1.53612
   D48        1.88784  -0.00062  -0.04562  -0.26756  -0.31288   1.57495
   D49       -2.28001  -0.00056  -0.04973  -0.26895  -0.31894  -2.59895
   D50       -0.22543  -0.00061  -0.05428  -0.27628  -0.33162  -0.55705
   D51       -1.03137   0.00024   0.02001   0.02305   0.04426  -0.98710
   D52        1.07876  -0.00004   0.02730   0.02425   0.05097   1.12973
   D53       -3.11149  -0.00025   0.02862   0.02472   0.05424  -3.05725
   D54        3.12217   0.00005   0.02241   0.01933   0.04216  -3.11886
   D55       -1.05088  -0.00022   0.02971   0.02053   0.04886  -1.00203
   D56        1.04204  -0.00044   0.03103   0.02101   0.05213   1.09417
   D57        1.10620   0.00013   0.02969   0.03120   0.06257   1.16878
   D58       -3.06685  -0.00015   0.03699   0.03240   0.06928  -2.99758
   D59       -0.97392  -0.00036   0.03831   0.03287   0.07255  -0.90138
   D60       -1.05987  -0.00088  -0.07542  -0.16341  -0.23573  -1.29560
   D61        2.01340  -0.00070  -0.08327  -0.15870  -0.24080   1.77260
   D62        3.08506   0.00006  -0.08145  -0.15695  -0.23589   2.84917
   D63       -0.12485   0.00023  -0.08930  -0.15224  -0.24096  -0.36581
   D64        1.03467  -0.00055  -0.08511  -0.17275  -0.25612   0.77855
   D65       -2.17524  -0.00038  -0.09295  -0.16804  -0.26119  -2.43643
   D66        3.01614   0.00040  -0.03418  -0.04012  -0.07559   2.94055
   D67       -0.05603   0.00024  -0.02647  -0.04548  -0.07147  -0.12750
   D68       -3.01891   0.00011   0.01505   0.04869   0.06596  -2.95295
   D69        0.05146   0.00025   0.00713   0.05415   0.06158   0.11305
   D70       -0.29497  -0.00022   0.07820   0.04771   0.12756  -0.16741
   D71        0.20825  -0.00070   0.00439  -0.08794  -0.08741   0.12084
   D72       -0.19319  -0.00062  -0.04368  -0.23131  -0.27648  -0.46967
   D73        1.90239  -0.00034  -0.03877  -0.21667  -0.25775   1.64464
   D74       -2.34961  -0.00029  -0.04293  -0.22248  -0.26711  -2.61673
   D75       -2.28109  -0.00058  -0.04365  -0.23005  -0.27456  -2.55565
   D76       -0.18551  -0.00029  -0.03874  -0.21541  -0.25583  -0.44135
   D77        1.84567  -0.00025  -0.04290  -0.22121  -0.26519   1.58047
   D78        1.91547  -0.00063  -0.04316  -0.23015  -0.27407   1.64139
   D79       -2.27214  -0.00034  -0.03825  -0.21551  -0.25535  -2.52749
   D80       -0.24095  -0.00030  -0.04241  -0.22132  -0.26471  -0.50566
   D81        1.65786  -0.00003  -0.06770  -0.10717  -0.17429   1.48357
   D82       -1.37331   0.00010  -0.05458  -0.08699  -0.14115  -1.51446
   D83       -0.46054  -0.00004  -0.07112  -0.11554  -0.18592  -0.64646
   D84        2.79148   0.00008  -0.05800  -0.09536  -0.15277   2.63871
   D85       -2.47103  -0.00018  -0.07008  -0.11662  -0.18588  -2.65692
   D86        0.78099  -0.00005  -0.05696  -0.09644  -0.15274   0.62825
   D87       -3.02840   0.00030   0.01145   0.02233   0.03400  -2.99440
   D88        0.15407   0.00016   0.01453   0.02311   0.03756   0.19163
   D89        0.01791   0.00019  -0.00002   0.00466   0.00490   0.02281
   D90       -3.08280   0.00004   0.00306   0.00544   0.00846  -3.07434
   D91        3.04639  -0.00014  -0.01096  -0.01857  -0.02940   3.01699
   D92       -0.11951  -0.00004  -0.01424  -0.02218  -0.03609  -0.15560
   D93       -0.00868  -0.00014  -0.00077  -0.00332  -0.00422  -0.01290
   D94        3.10860  -0.00003  -0.00405  -0.00693  -0.01091   3.09769
   D95       -0.02086  -0.00017   0.00079  -0.00439  -0.00390  -0.02475
   D96        2.82167  -0.00010  -0.01463  -0.01768  -0.03189   2.78978
   D97        3.08271  -0.00002  -0.00217  -0.00522  -0.00745   3.07525
   D98       -0.35796   0.00005  -0.01758  -0.01852  -0.03545  -0.39341
   D99       -0.00420   0.00004   0.00128   0.00070   0.00195  -0.00226
   D100       3.12849   0.00008  -0.00456  -0.00660  -0.01070   3.11779
   D101      -3.12144  -0.00006   0.00456   0.00432   0.00864  -3.11281
   D102       0.01125  -0.00001  -0.00129  -0.00298  -0.00401   0.00724
   D103       0.01517   0.00008  -0.00126   0.00221   0.00115   0.01632
   D104      -2.80405   0.00006   0.01664   0.02131   0.03892  -2.76513
   D105      -3.11729   0.00003   0.00474   0.00969   0.01411  -3.10319
   D106       0.34667   0.00002   0.02264   0.02879   0.05188   0.39855
   D107      -1.09689   0.00034   0.00899   0.01137   0.02101  -1.07588
   D108      -2.91693   0.00007   0.02299   0.02551   0.04798  -2.86895
   D109       0.72386   0.00022   0.00360   0.00564   0.00780   0.73166
   D110       1.67849   0.00036  -0.01028  -0.00744  -0.01693   1.66156
   D111      -0.14155   0.00009   0.00371   0.00669   0.01004  -0.13151
   D112      -2.78394   0.00024  -0.01567  -0.01317  -0.03014  -2.81409
   D113      -0.10850  -0.00030  -0.02491  -0.14405  -0.16809  -0.27658
   D114      -2.23817  -0.00014  -0.02779  -0.14420  -0.17108  -2.40925
   D115       2.02850  -0.00041  -0.02238  -0.14231  -0.16399   1.86451
   D116       2.00035  -0.00033  -0.02364  -0.14263  -0.16542   1.83493
   D117      -0.12932  -0.00018  -0.02652  -0.14278  -0.16842  -0.29774
   D118      -2.14585  -0.00044  -0.02111  -0.14089  -0.16133  -2.30717
   D119      -2.19875  -0.00023  -0.02444  -0.14201  -0.16559  -2.36434
   D120       1.95477  -0.00008  -0.02733  -0.14216  -0.16859   1.78618
   D121      -0.06176  -0.00035  -0.02192  -0.14027  -0.16149  -0.22325
   D122      -0.39601  -0.00002   0.01599   0.03164   0.04720  -0.34882
   D123       2.75936   0.00000   0.01390   0.03366   0.04700   2.80636
   D124       1.73835  -0.00002   0.01817   0.03229   0.05004   1.78838
   D125      -1.38947   0.00000   0.01608   0.03431   0.04984  -1.33963
   D126      -2.54092   0.00007   0.01359   0.02935   0.04276  -2.49817
   D127       0.61445   0.00009   0.01150   0.03137   0.04256   0.65701
   D128      -3.13185  -0.00041   0.00024  -0.01581  -0.01591   3.13542
   D129       0.01483   0.00001   0.00041   0.00270   0.00294   0.01777
   D130      -0.00219  -0.00042   0.00202  -0.01757  -0.01577  -0.01795
   D131      -3.13869   0.00000   0.00219   0.00094   0.00309  -3.13561
   D132       3.13331   0.00035  -0.00035   0.01436   0.01428  -3.13559
   D133      -0.01339   0.00008  -0.00057   0.00213   0.00163  -0.01176
   D134       0.00230   0.00037  -0.00197   0.01591   0.01412   0.01642
   D135       3.13878   0.00010  -0.00219   0.00368   0.00147   3.14025
   D136       0.00130   0.00032  -0.00136   0.01303   0.01183   0.01313
   D137      -3.08679   0.00050  -0.01781  -0.00302  -0.02069  -3.10749
   D138       3.13826  -0.00006  -0.00150  -0.00383  -0.00525   3.13301
   D139       0.05016   0.00012  -0.01795  -0.01988  -0.03777   0.01239
   D140      -0.00158  -0.00019   0.00121  -0.00844  -0.00731  -0.00889
   D141       3.13276  -0.00023   0.00014  -0.00925  -0.00940   3.12336
   D142      -3.13809   0.00008   0.00142   0.00374   0.00527  -3.13282
   D143      -0.00375   0.00004   0.00036   0.00293   0.00318  -0.00057
   D144       0.00018  -0.00008   0.00008  -0.00269  -0.00265  -0.00246
   D145       3.08899  -0.00028   0.01714   0.01368   0.02981   3.11880
   D146      -3.13399  -0.00004   0.00118  -0.00183  -0.00047  -3.13446
   D147      -0.04519  -0.00024   0.01824   0.01453   0.03198  -0.01320
   D148      -1.13346   0.00011  -0.01239  -0.02743  -0.04028  -1.17374
   D149       1.16897  -0.00056   0.00583  -0.01270  -0.00735   1.16162
   D150      -3.10724  -0.00126   0.01126  -0.02562  -0.01407  -3.12131
   D151       2.07122   0.00035  -0.03227  -0.04664  -0.07883   1.99239
   D152      -1.90953  -0.00033  -0.01405  -0.03191  -0.04591  -1.95544
   D153       0.09744  -0.00102  -0.00862  -0.04484  -0.05263   0.04482
   D154      -0.33676   0.00051   0.01907   0.08364   0.09738  -0.23938
   D155       2.05967  -0.00031   0.02595   0.06879   0.08931   2.14898
   D156       0.46801   0.00003  -0.06913  -0.06054  -0.12953   0.33849
   D157      -1.93108  -0.00028  -0.06501  -0.04123  -0.10425  -2.03533
   D158      -0.15182  -0.00075   0.02093   0.03768   0.05959  -0.09223
   D159      -2.45616   0.00011   0.00057   0.02329   0.02587  -2.43029
   D160       1.82554   0.00045  -0.00373   0.03034   0.02782   1.85337
   D161       2.04750  -0.00075   0.01595   0.00808   0.02357   2.07107
   D162      -0.25684   0.00011  -0.00441  -0.00632  -0.01015  -0.26699
   D163      -2.25832   0.00045  -0.00871   0.00074  -0.00819  -2.26652
         Item               Value     Threshold  Converged?
 Maximum Force            0.005081     0.000450     NO 
 RMS     Force            0.000530     0.000300     NO 
 Maximum Displacement     1.509509     0.001800     NO 
 RMS     Displacement     0.218125     0.001200     NO 
 Predicted change in Energy=-1.846268D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.579777   -3.312686    2.883949
      2          6           0       -2.068460   -4.081963    1.632824
      3          6           0       -0.974617   -3.348497    0.904248
      4          6           0       -1.022251   -2.281227    0.026613
      5          7           0        0.389678   -3.622094    1.071907
      6          6           0        1.118858   -2.738075    0.322684
      7          7           0        0.287767   -1.902983   -0.321107
      8          6           0       -4.327326   -0.437040    1.100818
      9          6           0       -5.031882    0.686906    0.289095
     10          6           0       -5.095327    0.402056   -1.240182
     11          6           0       -3.702467    0.177065   -1.775973
     12          8           0       -2.911365    1.230289   -1.915042
     13          8           0       -3.265996   -1.025618   -2.014370
     14          6           0       -1.710451    3.628234    2.996990
     15          6           0       -1.443354    4.273368    1.592470
     16          6           0       -0.494232    3.457788    0.762690
     17          6           0       -0.709885    2.374547   -0.068068
     18          7           0        0.898993    3.594201    0.833713
     19          6           0        1.482069    2.611388    0.081901
     20          7           0        0.530322    1.844729   -0.469193
     21          6           0        5.789599    0.237221    2.191806
     22          6           0        6.027127   -0.304851    0.753735
     23          6           0        4.795682   -0.278810   -0.109396
     24          6           0        3.448433   -0.212001    0.197318
     25          7           0        4.843017   -0.339741   -1.510372
     26          6           0        3.565974   -0.288174   -2.003963
     27          7           0        2.698285   -0.208113   -0.985683
     28          1           0       -3.385726   -3.874104    3.371130
     29          1           0       -2.969007   -2.331608    2.601010
     30          1           0       -1.775997   -3.170047    3.615809
     31          1           0       -2.902998   -4.250105    0.944126
     32          1           0       -1.719065   -5.078779    1.931738
     33          1           0       -1.893621   -1.792764   -0.383869
     34          1           0        0.773392   -4.367237    1.639159
     35          1           0        2.194099   -2.734369    0.269049
     36          1           0       -4.468334   -1.415407    0.614711
     37          1           0       -4.737813   -0.503050    2.117622
     38          1           0       -3.242063   -0.257084    1.192565
     39          1           0       -6.059611    0.821562    0.647061
     40          1           0       -4.529005    1.650721    0.440065
     41          1           0       -5.713688   -0.474285   -1.458238
     42          1           0       -5.526642    1.277141   -1.747029
     43          1           0       -1.575355    2.537223    2.965955
     44          1           0       -2.740852    3.829854    3.317962
     45          1           0       -1.035293    4.038080    3.764162
     46          1           0       -2.383641    4.381462    1.041988
     47          1           0       -1.057192    5.293374    1.719067
     48          1           0       -1.651593    1.983313   -0.418984
     49          1           0        1.392218    4.320618    1.336522
     50          1           0        2.544804    2.501030   -0.051575
     51          1           0        4.855114    0.802827    2.269274
     52          1           0        5.752176   -0.577072    2.924034
     53          1           0        6.601719    0.909683    2.489881
     54          1           0        6.406067   -1.334415    0.807240
     55          1           0        6.823491    0.269064    0.262586
     56          1           0        2.972597   -0.147331    1.161485
     57          1           0        5.684669   -0.395921   -2.070896
     58          1           0        3.320318   -0.301675   -3.053970
     59          8           0       -0.878040   -0.019623   -2.235926
     60          1           0       -1.531443   -0.792408   -2.303877
     61          1           0       -1.677256    0.752272   -2.152598
     62         29           0        0.681242   -0.069119   -1.174229
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1675689      0.1021995      0.0840513
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3258.4095824994 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20491 LenP2D=   77812.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.48D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999570   -0.028121   -0.002603   -0.007907 Ang=  -3.36 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.95115554     A.U. after   20 cycles
            NFock= 20  Conv=0.22D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20491 LenP2D=   77812.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000450300    0.000112967    0.000598989
      3        6          -0.002376037   -0.001851826    0.001308275
      4        6          -0.000269106    0.002031073   -0.002193964
      5        7           0.000958194   -0.000281041    0.000227011
      6        6           0.002075306   -0.000894397    0.000368459
      7        7          -0.001727539    0.005323424   -0.001705497
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001819226   -0.002179972    0.000469638
     10        6          -0.000439559    0.005622024   -0.002681859
     11        6           0.006769559   -0.013948293   -0.002898223
     12        8          -0.001113627    0.001434519    0.003047084
     13        8          -0.003084260    0.009530404    0.002400870
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.001069475    0.000159305    0.001333870
     16        6           0.000618859    0.002668223    0.001709381
     17        6           0.000593084   -0.000545032    0.000517570
     18        7           0.001488942    0.000691805    0.000364801
     19        6           0.003515949    0.000844232   -0.000512469
     20        7          -0.004200975   -0.004474256   -0.000690280
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000819489   -0.000017314    0.000387899
     23        6           0.003229904   -0.002002299    0.000674576
     24        6          -0.002210236    0.002979293    0.000899147
     25        7          -0.000201499    0.000828657   -0.000105235
     26        6           0.000456075   -0.000627405   -0.001448847
     27        7          -0.004962421   -0.000032784   -0.002601750
     28        1           0.000031446   -0.000183278   -0.000163256
     29        1          -0.000170431    0.000612552   -0.000111603
     30        1           0.000457782    0.000481951    0.000527151
     31        1          -0.000485426    0.000854893   -0.000852829
     32        1           0.000845813   -0.000576844    0.000537089
     33        1           0.000404997   -0.001015982    0.000032582
     34        1          -0.000207753   -0.000535026    0.000461984
     35        1           0.000071048   -0.000025849   -0.000427900
     36        1          -0.000037964    0.002688922    0.001006432
     37        1           0.000684650    0.000719262   -0.000425379
     38        1          -0.003230997   -0.000720208   -0.001768846
     39        1          -0.001237094   -0.001312522    0.000506045
     40        1           0.001167652   -0.000206887    0.001039741
     41        1           0.000763859   -0.000233904    0.001707868
     42        1          -0.000303409   -0.001538030    0.001104455
     43        1          -0.000866352    0.002476918   -0.001019972
     44        1           0.001786797    0.000430278    0.000214615
     45        1          -0.001147552   -0.002239042   -0.001782524
     46        1          -0.000721839   -0.002102315    0.000459212
     47        1           0.000047064    0.000518037    0.000309353
     48        1          -0.000657675   -0.000457948   -0.000121970
     49        1           0.000167440    0.000609670    0.000489563
     50        1          -0.000017540   -0.000349703    0.000310604
     51        1           0.000468108    0.000723495   -0.000463998
     52        1          -0.000889319    0.000410355   -0.000281669
     53        1          -0.000170054   -0.000978881    0.000371506
     54        1           0.000225384   -0.000731298    0.000719997
     55        1          -0.000378212    0.001732166   -0.000950603
     56        1           0.000607207   -0.000180735    0.000303373
     57        1           0.000695465   -0.000054073   -0.000033807
     58        1          -0.000505184   -0.000163108   -0.000046722
     59        8          -0.004281851   -0.003140393    0.002188218
     60        1           0.005561185   -0.002018043   -0.002161320
     61        1          -0.001505672    0.005328475   -0.004647516
     62       29           0.003953787   -0.003906986    0.003737917
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013948293 RMS     0.002149592

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008854718 RMS     0.001166848
 Search for a local minimum.
 Step number  13 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   12   13
 DE= -2.91D-03 DEPred=-1.85D-03 R= 1.58D+00
 TightC=F SS=  1.41D+00  RLast= 1.61D+00 DXNew= 5.0454D+00 4.8257D+00
 Trust test= 1.58D+00 RLast= 1.61D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00032   0.00305   0.00328   0.00346   0.00377
     Eigenvalues ---    0.00453   0.00546   0.00753   0.00888   0.00901
     Eigenvalues ---    0.01243   0.01578   0.01640   0.01668   0.01725
     Eigenvalues ---    0.01786   0.01862   0.02127   0.02190   0.02226
     Eigenvalues ---    0.02287   0.02323   0.02331   0.02342   0.02370
     Eigenvalues ---    0.02398   0.02447   0.02460   0.02529   0.02563
     Eigenvalues ---    0.02639   0.02665   0.02728   0.02731   0.02739
     Eigenvalues ---    0.03461   0.03823   0.03941   0.04076   0.04106
     Eigenvalues ---    0.04256   0.04430   0.04751   0.04902   0.05088
     Eigenvalues ---    0.05327   0.05349   0.05359   0.05395   0.05421
     Eigenvalues ---    0.05431   0.05492   0.05513   0.05530   0.05568
     Eigenvalues ---    0.05589   0.05595   0.07224   0.07710   0.08521
     Eigenvalues ---    0.08748   0.09438   0.09461   0.09646   0.10299
     Eigenvalues ---    0.11168   0.11549   0.12310   0.12561   0.12648
     Eigenvalues ---    0.12907   0.12935   0.13025   0.14321   0.14987
     Eigenvalues ---    0.15572   0.15883   0.15931   0.15979   0.15988
     Eigenvalues ---    0.15989   0.15994   0.15996   0.15997   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16004   0.16012   0.16030
     Eigenvalues ---    0.16107   0.16228   0.16799   0.19698   0.21271
     Eigenvalues ---    0.21845   0.22048   0.22206   0.22511   0.22616
     Eigenvalues ---    0.22706   0.22782   0.22959   0.23170   0.23399
     Eigenvalues ---    0.24096   0.24399   0.24747   0.24966   0.25069
     Eigenvalues ---    0.26555   0.28021   0.28792   0.29062   0.29236
     Eigenvalues ---    0.30266   0.30702   0.32128   0.32628   0.32940
     Eigenvalues ---    0.36840   0.37112   0.37193   0.37221   0.37228
     Eigenvalues ---    0.37229   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37233   0.37236   0.37251
     Eigenvalues ---    0.37260   0.37441   0.38397   0.40411   0.43025
     Eigenvalues ---    0.43411   0.43851   0.46824   0.47001   0.47467
     Eigenvalues ---    0.47688   0.47689   0.47914   0.50472   0.50636
     Eigenvalues ---    0.50987   0.58078   0.58583   0.58899   0.59794
     Eigenvalues ---    0.59839   0.60431   0.75249   0.786231000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.31037236D-03 EMin= 3.21100979D-04
 Quartic linear search produced a step of  0.28430.
 Iteration  1 RMS(Cart)=  0.05278663 RMS(Int)=  0.00395739
 Iteration  2 RMS(Cart)=  0.00411678 RMS(Int)=  0.00026993
 Iteration  3 RMS(Cart)=  0.00001019 RMS(Int)=  0.00026982
 New curvilinear step failed, DQL= 1.98D-04 SP=-6.65D-06.
 ITry= 1 IFail=1 DXMaxC= 3.57D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05108420 RMS(Int)=  0.00362081
 Iteration  2 RMS(Cart)=  0.00376777 RMS(Int)=  0.00027009
 Iteration  3 RMS(Cart)=  0.00000733 RMS(Int)=  0.00027003
 New curvilinear step failed, DQL= 1.85D-04 SP=-5.98D-06.
 ITry= 2 IFail=1 DXMaxC= 3.41D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04998575 RMS(Int)=  0.00330621
 Iteration  2 RMS(Cart)=  0.00344622 RMS(Int)=  0.00027105
 Iteration  3 RMS(Cart)=  0.00000515 RMS(Int)=  0.00027102
 Iteration  4 RMS(Cart)=  0.00001191 RMS(Int)=  0.00027118
 New curvilinear step failed, DQL= 2.35D-08 SP=-7.41D-02.
 ITry= 3 IFail=1 DXMaxC= 3.25D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04953015 RMS(Int)=  0.00301419
 Iteration  2 RMS(Cart)=  0.00315468 RMS(Int)=  0.00027276
 Iteration  3 RMS(Cart)=  0.00000356 RMS(Int)=  0.00027275
 New curvilinear step failed, DQL= 1.57D-04 SP=-1.39D-05.
 ITry= 4 IFail=1 DXMaxC= 3.09D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04973571 RMS(Int)=  0.00274554
 Iteration  2 RMS(Cart)=  0.00289549 RMS(Int)=  0.00027516
 Iteration  3 RMS(Cart)=  0.00000251 RMS(Int)=  0.00027515
 New curvilinear step failed, DQL= 1.44D-04 SP=-2.97D-05.
 ITry= 5 IFail=1 DXMaxC= 2.93D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05059425 RMS(Int)=  0.00250158
 Iteration  2 RMS(Cart)=  0.00267338 RMS(Int)=  0.00027821
 Iteration  3 RMS(Cart)=  0.00000187 RMS(Int)=  0.00027821
 New curvilinear step failed, DQL= 1.33D-04 SP=-1.93D-05.
 ITry= 6 IFail=1 DXMaxC= 2.77D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05207279 RMS(Int)=  0.00228419
 Iteration  2 RMS(Cart)=  0.00249489 RMS(Int)=  0.00028189
 Iteration  3 RMS(Cart)=  0.00000158 RMS(Int)=  0.00028188
 New curvilinear step failed, DQL= 1.24D-04 SP=-2.04D-05.
 ITry= 7 IFail=1 DXMaxC= 2.72D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05411504 RMS(Int)=  0.00209579
 Iteration  2 RMS(Cart)=  0.00236803 RMS(Int)=  0.00028617
 Iteration  3 RMS(Cart)=  0.00000148 RMS(Int)=  0.00028616
 New curvilinear step failed, DQL= 1.19D-04 SP=-1.82D-05.
 ITry= 8 IFail=1 DXMaxC= 3.08D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05666112 RMS(Int)=  0.00193981
 Iteration  2 RMS(Cart)=  0.00230145 RMS(Int)=  0.00029105
 Iteration  3 RMS(Cart)=  0.00000147 RMS(Int)=  0.00029105
 New curvilinear step failed, DQL= 1.19D-04 SP=-3.11D-05.
 ITry= 9 IFail=1 DXMaxC= 3.44D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05964242 RMS(Int)=  0.00181996
 Iteration  2 RMS(Cart)=  0.00230211 RMS(Int)=  0.00029654
 Iteration  3 RMS(Cart)=  0.00000152 RMS(Int)=  0.00029654
 New curvilinear step failed, DQL= 1.22D-04 SP=-4.95D-05.
 ITry=10 IFail=1 DXMaxC= 3.80D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01055728 RMS(Int)=  0.03576322 XScale=  5.00094780
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01055767 RMS(Int)=  0.02684789 XScale=  2.50158867
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01056450 RMS(Int)=  0.01797327 XScale=  1.66834711
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01059699 RMS(Int)=  0.00916640 XScale=  1.25081379
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01075270 RMS(Int)=  0.00147574 XScale=  0.99768275
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00215054 RMS(Int)=  0.00737371 XScale=  1.19051217
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00215796 RMS(Int)=  0.00557728 XScale=  1.13564177
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00216895 RMS(Int)=  0.00377563 XScale=  1.08549818
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00218804 RMS(Int)=  0.00197058 XScale=  1.03953968
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00223955 RMS(Int)=  0.00041736 XScale=  0.99757500
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00044791 RMS(Int)=  0.00159592 XScale=  1.03090067
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00044970 RMS(Int)=  0.00122145 XScale=  1.02246451
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00045222 RMS(Int)=  0.00084981 XScale=  1.01426428
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00045647 RMS(Int)=  0.00049388 XScale=  1.00638020
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00046781 RMS(Int)=  0.00026559 XScale=  0.99910187
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00007488 RMS(Int)=  0.00025676 XScale=  0.99983173
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000262 RMS(Int)=  0.00025666 XScale=  0.99987213
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002257 RMS(Int)=  0.00003195 XScale=  5.07197667
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002259 RMS(Int)=  0.00002447 XScale=  2.53781493
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002263 RMS(Int)=  0.00001723 XScale=  1.69315280
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002269 RMS(Int)=  0.00001074 XScale=  1.27085223
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002280 RMS(Int)=  0.00000732 XScale=  1.01740850
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000074 RMS(Int)=  0.00000729 XScale=  1.01752710
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82039  -0.00031   0.00001   0.00000  -0.00002  -5.82041
    Y1       -3.67065   0.00071   0.00000   0.00000  -0.00001  -3.67066
    Z1        6.21172   0.00039   0.00000   0.00000   0.00002   6.21173
    X8       -8.44801  -0.00197  -0.00001   0.00000   0.00003  -8.44798
    Y8        1.27807  -0.00055   0.00000   0.00000   0.00001   1.27808
    Z8        1.69549   0.00059   0.00000   0.00000  -0.00001   1.69548
   X14       -2.73341   0.00024   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96346  -0.00078   0.00000   0.00000  -0.00001   8.96345
   Z14        3.83786  -0.00010   0.00000   0.00000   0.00001   3.83787
   X21       10.66067  -0.00024   0.00000   0.00000  -0.00001  10.66066
   Y21        0.91709   0.00091   0.00000   0.00000   0.00001   0.91710
   Z21        4.16704  -0.00063   0.00000   0.00000  -0.00001   4.16703
    R1        2.93884  -0.00013  -0.00019  -0.00110  -0.00119   2.93765
    R2        2.07189  -0.00005  -0.00001  -0.00038  -0.00039   2.07151
    R3        2.06497   0.00062  -0.00021   0.00044   0.00024   2.06521
    R4        2.07184   0.00077  -0.00037   0.00075   0.00038   2.07222
    R5        2.84420  -0.00052   0.00004  -0.00142  -0.00114   2.84306
    R6        2.06926   0.00073  -0.00028   0.00088   0.00060   2.06986
    R7        2.07446   0.00092  -0.00006   0.00129   0.00123   2.07569
    R8        2.61273   0.00222  -0.00031   0.00076   0.00038   2.61312
    R9        2.64849   0.00150  -0.00068   0.00173   0.00117   2.64966
   R10        2.65916   0.00012   0.00094  -0.00063   0.00038   2.65954
   R11        2.04088  -0.00077   0.00033  -0.00167  -0.00134   2.03955
   R12        2.58729   0.00105   0.00007   0.00117   0.00143   2.58872
   R13        1.91250   0.00061  -0.00025   0.00045   0.00020   1.91270
   R14        2.53713   0.00190  -0.00103   0.00072  -0.00031   2.53683
   R15        2.03445   0.00008  -0.00017   0.00003  -0.00014   2.03431
   R16        3.89380  -0.00342   0.01267  -0.01092   0.00187   3.89567
   R17        2.93884  -0.00350  -0.00188  -0.00899  -0.01065   2.92820
   R18        2.08161  -0.00278   0.00228  -0.00303  -0.00078   2.08083
   R19        2.07590  -0.00053   0.00090  -0.00036   0.00050   2.07640
   R20        2.08607  -0.00341   0.00313  -0.00345  -0.00035   2.08572
   R21        2.94206  -0.00007   0.00277   0.00022   0.00309   2.94515
   R22        2.07225   0.00090   0.00025   0.00170   0.00195   2.07419
   R23        2.07407   0.00044   0.00105   0.00129   0.00234   2.07641
   R24        2.85202   0.00342  -0.00627   0.00473  -0.00203   2.84999
   R25        2.06827  -0.00041   0.00011  -0.00017  -0.00006   2.06821
   R26        2.07758  -0.00171   0.00126  -0.00165  -0.00039   2.07720
   R27        2.50306  -0.00010   0.00177  -0.00063   0.00092   2.50398
   R28        2.45940  -0.00885   0.00315  -0.00529  -0.00198   2.45741
   R29        2.54093  -0.00064  -0.04111   0.00904  -0.03250   2.50843
   R30        3.35227   0.00065   0.02245   0.03687   0.05918   3.41144
   R31        2.96405  -0.00255   0.00031  -0.00753  -0.00717   2.95688
   R32        2.07828  -0.00263   0.00213  -0.00262  -0.00055   2.07773
   R33        2.07474  -0.00145   0.00150  -0.00141   0.00003   2.07477
   R34        2.08073  -0.00284   0.00261  -0.00283  -0.00028   2.08045
   R35        2.83745   0.00114   0.00014   0.00174   0.00192   2.83937
   R36        2.06910   0.00018   0.00061   0.00080   0.00142   2.07052
   R37        2.07488   0.00046   0.00037   0.00110   0.00147   2.07635
   R38        2.61171   0.00251  -0.00003   0.00244   0.00222   2.61392
   R39        2.64881   0.00210  -0.00090   0.00174   0.00096   2.64977
   R40        2.65889   0.00049  -0.00047  -0.00035  -0.00090   2.65799
   R41        2.03795   0.00078  -0.00130   0.00036  -0.00095   2.03700
   R42        2.58493   0.00211   0.00023   0.00143   0.00182   2.58675
   R43        1.91205   0.00073  -0.00025   0.00058   0.00033   1.91238
   R44        2.53343   0.00388  -0.00193   0.00248   0.00055   2.53397
   R45        2.03477   0.00004   0.00002   0.00004   0.00006   2.03483
   R46        3.86479  -0.00075   0.00516   0.00428   0.00937   3.87415
   R47        2.93870  -0.00015  -0.00146  -0.00238  -0.00388   2.93481
   R48        2.06938   0.00010   0.00040   0.00035   0.00074   2.07012
   R49        2.07064  -0.00035   0.00052  -0.00044   0.00007   2.07071
   R50        2.07060  -0.00064   0.00050  -0.00091  -0.00042   2.07018
   R51        2.84222   0.00050  -0.00120  -0.00022  -0.00161   2.84061
   R52        2.07566   0.00092   0.00004   0.00144   0.00148   2.07714
   R53        2.07423   0.00078   0.00004   0.00119   0.00122   2.07545
   R54        2.61412   0.00269  -0.00090   0.00213   0.00105   2.61518
   R55        2.65147   0.00085  -0.00007   0.00068   0.00060   2.65207
   R56        2.64712   0.00171  -0.00037   0.00201   0.00146   2.64858
   R57        2.03549  -0.00007   0.00006  -0.00005   0.00000   2.03549
   R58        2.58908   0.00172   0.00018   0.00087   0.00108   2.59017
   R59        1.91388   0.00061  -0.00021   0.00047   0.00026   1.91414
   R60        2.53265   0.00150  -0.00064   0.00076   0.00014   2.53279
   R61        2.03796   0.00018  -0.00004   0.00017   0.00013   2.03809
   R62        3.83728  -0.00295   0.00969  -0.00570   0.00382   3.84109
   R63        1.91670  -0.00312  -0.00058  -0.01245  -0.01330   1.90340
   R64        2.10559   0.00457   0.01918   0.02088   0.03972   2.14531
   R65        3.56603   0.00111  -0.00018   0.01885   0.01816   3.58419
    A1        1.92396  -0.00046   0.00098  -0.00085   0.00013   1.92409
    A2        1.93149   0.00023  -0.00057   0.00051  -0.00006   1.93143
    A3        1.93943   0.00046  -0.00072   0.00125   0.00053   1.93996
    A4        1.88910   0.00004  -0.00005  -0.00023  -0.00028   1.88881
    A5        1.88485   0.00004  -0.00005   0.00017   0.00012   1.88497
    A6        1.89354  -0.00033   0.00044  -0.00089  -0.00046   1.89309
    A7        1.96853  -0.00035   0.00098  -0.00111   0.00032   1.96885
    A8        1.90854   0.00005   0.00056  -0.00126  -0.00090   1.90765
    A9        1.91215   0.00010  -0.00027   0.00225   0.00191   1.91406
   A10        1.90103  -0.00009   0.00144  -0.00136  -0.00006   1.90097
   A11        1.92092  -0.00012  -0.00064  -0.00068  -0.00146   1.91946
   A12        1.84876   0.00046  -0.00225   0.00234   0.00015   1.84891
   A13        2.28951   0.00024   0.00266  -0.00040   0.00211   2.29162
   A14        2.15846  -0.00009  -0.00272   0.00071  -0.00175   2.15671
   A15        1.83399  -0.00015   0.00020  -0.00042  -0.00034   1.83365
   A16        1.90951  -0.00005   0.00009   0.00001   0.00023   1.90974
   A17        2.23724  -0.00017   0.00005  -0.00074  -0.00088   2.23636
   A18        2.13606   0.00022   0.00022   0.00091   0.00095   2.13700
   A19        1.90385   0.00003  -0.00038   0.00017  -0.00016   1.90369
   A20        2.18935  -0.00039   0.00049  -0.00141  -0.00094   2.18841
   A21        2.18975   0.00036  -0.00009   0.00126   0.00114   2.19089
   A22        1.91169  -0.00017   0.00086  -0.00096  -0.00016   1.91153
   A23        2.16688   0.00041  -0.00133   0.00109  -0.00020   2.16668
   A24        2.20460  -0.00024   0.00047  -0.00014   0.00036   2.20497
   A25        1.86565   0.00034  -0.00073   0.00107   0.00030   1.86595
   A26        2.11685   0.00020   0.00767   0.00317   0.01047   2.12732
   A27        2.25739  -0.00044  -0.00776  -0.00196  -0.00930   2.24810
   A28        1.93218   0.00006  -0.00004  -0.00059  -0.00062   1.93157
   A29        1.93613  -0.00020  -0.00213  -0.00139  -0.00352   1.93262
   A30        1.95084  -0.00094   0.00060  -0.00350  -0.00290   1.94794
   A31        1.88312   0.00025   0.00286   0.00447   0.00733   1.89045
   A32        1.88317   0.00022  -0.00042  -0.00155  -0.00199   1.88118
   A33        1.87573   0.00068  -0.00076   0.00292   0.00214   1.87787
   A34        1.98115   0.00152   0.00336   0.00402   0.00741   1.98856
   A35        1.92086  -0.00069   0.00071  -0.00163  -0.00072   1.92013
   A36        1.93401  -0.00153   0.00150  -0.00842  -0.00717   1.92685
   A37        1.88066   0.00011  -0.00353   0.00318  -0.00037   1.88029
   A38        1.89068  -0.00029   0.00142   0.00046   0.00186   1.89254
   A39        1.85113   0.00089  -0.00403   0.00263  -0.00141   1.84972
   A40        1.91600   0.00214  -0.00447   0.00821   0.00220   1.91820
   A41        1.94467  -0.00109   0.00039  -0.01111  -0.01009   1.93458
   A42        1.89991  -0.00091  -0.00339   0.00130  -0.00196   1.89795
   A43        1.90850  -0.00103   0.00370  -0.00429  -0.00033   1.90817
   A44        1.89343   0.00030   0.00158   0.00839   0.01056   1.90399
   A45        1.90056   0.00062   0.00233  -0.00203   0.00005   1.90060
   A46        2.06002  -0.00292   0.00165  -0.00113   0.00041   2.06043
   A47        2.10867  -0.00002   0.00242  -0.00140   0.00095   2.10961
   A48        2.11212   0.00292  -0.00415   0.00338  -0.00068   2.11143
   A49        1.85881  -0.00152   0.00596   0.00664   0.01146   1.87027
   A50        1.80939   0.00149  -0.00625   0.00241  -0.00422   1.80516
   A51        1.94103  -0.00059  -0.00125  -0.00306  -0.00431   1.93672
   A52        1.92417   0.00045  -0.00186   0.00069  -0.00117   1.92301
   A53        1.94592   0.00009  -0.00003   0.00013   0.00011   1.94604
   A54        1.88148   0.00011   0.00119   0.00103   0.00220   1.88368
   A55        1.88977   0.00010   0.00123   0.00050   0.00172   1.89149
   A56        1.87909  -0.00015   0.00089   0.00086   0.00174   1.88082
   A57        1.95960   0.00198  -0.00178   0.00543   0.00368   1.96329
   A58        1.92257  -0.00138   0.00105  -0.00460  -0.00366   1.91891
   A59        1.91637  -0.00050  -0.00140  -0.00282  -0.00417   1.91220
   A60        1.89507  -0.00032   0.00455   0.00221   0.00675   1.90182
   A61        1.92410  -0.00085  -0.00029  -0.00320  -0.00352   1.92059
   A62        1.84241   0.00099  -0.00202   0.00281   0.00079   1.84320
   A63        2.29067  -0.00131   0.00192   0.00003   0.00161   2.29228
   A64        2.15009   0.00158  -0.00213   0.00147  -0.00035   2.14974
   A65        1.83572  -0.00024  -0.00057  -0.00058  -0.00122   1.83450
   A66        1.90601   0.00105   0.00014   0.00153   0.00178   1.90779
   A67        2.23470  -0.00036  -0.00127  -0.00073  -0.00209   2.23261
   A68        2.14161  -0.00070   0.00109  -0.00118  -0.00017   2.14144
   A69        1.90277  -0.00024   0.00027  -0.00062  -0.00035   1.90242
   A70        2.18900  -0.00014  -0.00009  -0.00061  -0.00071   2.18829
   A71        2.19096   0.00037  -0.00023   0.00114   0.00090   2.19185
   A72        1.91155   0.00024  -0.00007   0.00115   0.00097   1.91252
   A73        2.16818   0.00005   0.00015  -0.00011   0.00009   2.16826
   A74        2.20323  -0.00030  -0.00014  -0.00107  -0.00117   2.20206
   A75        1.86840  -0.00080   0.00020  -0.00124  -0.00101   1.86739
   A76        2.11262   0.00186  -0.00580   0.00659   0.00026   2.11288
   A77        2.24525  -0.00106   0.00264  -0.00355  -0.00058   2.24467
   A78        1.95606  -0.00023  -0.00065  -0.00189  -0.00255   1.95352
   A79        1.94350   0.00041   0.00030   0.00183   0.00213   1.94563
   A80        1.93081  -0.00001  -0.00048  -0.00050  -0.00098   1.92983
   A81        1.88328  -0.00007   0.00078   0.00058   0.00136   1.88464
   A82        1.87157   0.00002   0.00004  -0.00014  -0.00011   1.87146
   A83        1.87508  -0.00013   0.00006   0.00016   0.00021   1.87529
   A84        1.98187  -0.00028  -0.00045  -0.00087  -0.00170   1.98018
   A85        1.91175  -0.00041   0.00052  -0.00265  -0.00202   1.90973
   A86        1.92021   0.00014   0.00084   0.00116   0.00210   1.92231
   A87        1.90356   0.00003   0.00060  -0.00125  -0.00053   1.90302
   A88        1.90519   0.00001   0.00066   0.00088   0.00166   1.90685
   A89        1.83547   0.00059  -0.00231   0.00301   0.00065   1.83612
   A90        2.30635  -0.00079   0.00032  -0.00141  -0.00140   2.30495
   A91        2.14675   0.00134  -0.00081   0.00205   0.00150   2.14825
   A92        1.83003  -0.00055   0.00049  -0.00065  -0.00011   1.82992
   A93        1.91180   0.00026  -0.00007   0.00013   0.00006   1.91186
   A94        2.25442  -0.00082   0.00094  -0.00198  -0.00106   2.25335
   A95        2.11673   0.00057  -0.00094   0.00207   0.00110   2.11783
   A96        1.90354   0.00056  -0.00076   0.00092   0.00007   1.90361
   A97        2.19328  -0.00061   0.00063  -0.00138  -0.00073   2.19256
   A98        2.18621   0.00005   0.00010   0.00058   0.00071   2.18692
   A99        1.90920   0.00005   0.00032   0.00001   0.00027   1.90948
   A100       2.16834   0.00043  -0.00108   0.00102  -0.00003   2.16830
   A101       2.20561  -0.00048   0.00076  -0.00101  -0.00023   2.20538
   A102       1.87003  -0.00031  -0.00002  -0.00019  -0.00019   1.86984
   A103       2.22755  -0.00055   0.00358  -0.00141   0.00185   2.22939
   A104       2.18541   0.00085  -0.00323   0.00149  -0.00159   2.18382
   A105       1.64161   0.00233  -0.00871   0.01233   0.00400   1.64561
   A106       2.15318  -0.00515  -0.00184  -0.02161  -0.02404   2.12914
   A107       2.17582   0.00295   0.00583   0.00904   0.01458   2.19040
   A108       2.37335  -0.00210   0.00207  -0.01282  -0.01208   2.36127
   A109       2.73338  -0.00319   0.01834  -0.01560   0.00172   2.73510
   A110       2.31317  -0.00142   0.01101  -0.01215  -0.00134   2.31183
   A111       1.66124   0.00223  -0.00778   0.01195   0.00459   1.66583
   A112       1.66945  -0.00143  -0.00153  -0.00175  -0.00356   1.66589
   A113       1.67634  -0.00124  -0.00057  -0.00176  -0.00219   1.67414
   A114       1.67944   0.00245  -0.00577   0.00651   0.00056   1.68000
   A115       2.63586  -0.00175   0.01295  -0.01186   0.00160   2.63746
    D1        3.12381  -0.00001   0.00387   0.00239   0.00624   3.13005
    D2        1.00578   0.00030   0.00101   0.00575   0.00673   1.01252
    D3       -1.01328  -0.00033   0.00354   0.00239   0.00598  -1.00730
    D4        1.03459   0.00009   0.00367   0.00290   0.00655   1.04114
    D5       -1.08344   0.00040   0.00080   0.00626   0.00704  -1.07640
    D6       -3.10250  -0.00024   0.00334   0.00290   0.00629  -3.09621
    D7       -1.07035   0.00003   0.00399   0.00285   0.00682  -1.06353
    D8        3.09480   0.00035   0.00112   0.00621   0.00731   3.10211
    D9        1.07574  -0.00029   0.00365   0.00285   0.00656   1.08230
   D10       -1.37129  -0.00009  -0.00474   0.00384  -0.00083  -1.37212
   D11        1.70891  -0.00026  -0.00137   0.00087  -0.00034   1.70857
   D12        0.75100  -0.00032  -0.00238   0.00055  -0.00180   0.74920
   D13       -2.45198  -0.00050   0.00099  -0.00242  -0.00131  -2.45329
   D14        2.77070   0.00011  -0.00462   0.00221  -0.00246   2.76824
   D15       -0.43228  -0.00006  -0.00125  -0.00076  -0.00197  -0.43425
   D16        3.07731  -0.00048   0.00469  -0.01142  -0.00653   3.07078
   D17       -0.09365  -0.00049   0.01380  -0.00460   0.00925  -0.08440
   D18       -0.01138  -0.00032   0.00191  -0.00889  -0.00690  -0.01827
   D19        3.10085  -0.00034   0.01102  -0.00207   0.00888   3.10974
   D20       -3.08761   0.00035  -0.00336   0.00729   0.00380  -3.08381
   D21        0.07650   0.00026  -0.00448   0.00585   0.00131   0.07781
   D22        0.00615   0.00023  -0.00060   0.00496   0.00427   0.01042
   D23       -3.11293   0.00014  -0.00173   0.00352   0.00179  -3.11115
   D24        0.01260   0.00030  -0.00255   0.00969   0.00710   0.01970
   D25       -2.84446   0.00008   0.00166   0.00284   0.00430  -2.84016
   D26       -3.10166   0.00032  -0.01102   0.00337  -0.00757  -3.10923
   D27        0.32447   0.00009  -0.00681  -0.00347  -0.01037   0.31410
   D28        0.00158  -0.00005  -0.00098   0.00095   0.00004   0.00161
   D29       -3.13534   0.00010  -0.00163   0.00151  -0.00006  -3.13540
   D30        3.12065   0.00003   0.00016   0.00236   0.00249   3.12314
   D31       -0.01627   0.00018  -0.00049   0.00291   0.00239  -0.01388
   D32       -0.00855  -0.00015   0.00214  -0.00642  -0.00429  -0.01285
   D33        2.81766   0.00026   0.00092   0.00237   0.00331   2.82097
   D34        3.12824  -0.00030   0.00280  -0.00699  -0.00419   3.12404
   D35       -0.32873   0.00011   0.00158   0.00180   0.00341  -0.32532
   D36        1.15661   0.00052   0.00392   0.00401   0.00782   1.16443
   D37        2.95615   0.00051  -0.00060   0.00935   0.00877   2.96492
   D38       -0.65519  -0.00106   0.00963   0.00060   0.01092  -0.64428
   D39       -1.63030   0.00006   0.00701  -0.00537   0.00148  -1.62882
   D40        0.16924   0.00005   0.00250  -0.00003   0.00244   0.17168
   D41        2.84108  -0.00151   0.01273  -0.00878   0.00458   2.84567
   D42       -0.52496  -0.00084  -0.08879  -0.08432  -0.17323  -0.69819
   D43        1.58433  -0.00016  -0.09051  -0.07864  -0.16913   1.41520
   D44       -2.65697  -0.00041  -0.09412  -0.08149  -0.17559  -2.83255
   D45       -2.61506  -0.00105  -0.09097  -0.08863  -0.17972  -2.79478
   D46       -0.50578  -0.00037  -0.09269  -0.08295  -0.17562  -0.68139
   D47        1.53612  -0.00062  -0.09630  -0.08580  -0.18208   1.35404
   D48        1.57495  -0.00116  -0.08895  -0.08903  -0.17811   1.39685
   D49       -2.59895  -0.00047  -0.09067  -0.08336  -0.17401  -2.77295
   D50       -0.55705  -0.00073  -0.09428  -0.08621  -0.18047  -0.73752
   D51       -0.98710   0.00116   0.01258   0.02283   0.03584  -0.95126
   D52        1.12973   0.00060   0.01449   0.01566   0.03029   1.16002
   D53       -3.05725   0.00009   0.01542   0.00708   0.02289  -3.03437
   D54       -3.11886   0.00097   0.01198   0.02000   0.03217  -3.08668
   D55       -1.00203   0.00041   0.01389   0.01283   0.02662  -0.97540
   D56        1.09417  -0.00010   0.01482   0.00425   0.01922   1.11339
   D57        1.16878   0.00003   0.01779   0.01509   0.03308   1.20185
   D58       -2.99758  -0.00054   0.01969   0.00792   0.02753  -2.97005
   D59       -0.90138  -0.00105   0.02063  -0.00067   0.02012  -0.88125
   D60       -1.29560   0.00060  -0.06702  -0.00126  -0.06771  -1.36331
   D61        1.77260   0.00056  -0.06846   0.01191  -0.05657   1.71603
   D62        2.84917   0.00124  -0.06706   0.01005  -0.05638   2.79279
   D63       -0.36581   0.00120  -0.06851   0.02322  -0.04524  -0.41105
   D64        0.77855   0.00092  -0.07281   0.01006  -0.06245   0.71610
   D65       -2.43643   0.00087  -0.07426   0.02323  -0.05131  -2.48774
   D66        2.94055   0.00082  -0.02149   0.01097  -0.01150   2.92905
   D67       -0.12750   0.00100  -0.02032  -0.00202  -0.02272  -0.15022
   D68       -2.95295  -0.00096   0.01875  -0.02760  -0.00801  -2.96096
   D69        0.11305  -0.00126   0.01751  -0.01423   0.00351   0.11655
   D70       -0.16741   0.00111   0.03626   0.03007   0.06700  -0.10040
   D71        0.12084   0.00222  -0.02485   0.04609   0.02031   0.14115
   D72       -0.46967  -0.00063  -0.07860  -0.08909  -0.16769  -0.63736
   D73        1.64464  -0.00067  -0.07328  -0.08582  -0.15916   1.48548
   D74       -2.61673  -0.00055  -0.07594  -0.08672  -0.16271  -2.77944
   D75       -2.55565  -0.00068  -0.07806  -0.08885  -0.16691  -2.72257
   D76       -0.44135  -0.00072  -0.07273  -0.08559  -0.15838  -0.59973
   D77        1.58047  -0.00060  -0.07539  -0.08648  -0.16194   1.41854
   D78        1.64139  -0.00085  -0.07792  -0.09048  -0.16839   1.47300
   D79       -2.52749  -0.00089  -0.07260  -0.08721  -0.15986  -2.68735
   D80       -0.50566  -0.00077  -0.07526  -0.08811  -0.16342  -0.66908
   D81        1.48357  -0.00014  -0.04955   0.00599  -0.04368   1.43989
   D82       -1.51446  -0.00042  -0.04013  -0.00376  -0.04402  -1.55847
   D83       -0.64646   0.00054  -0.05286   0.00672  -0.04619  -0.69265
   D84        2.63871   0.00026  -0.04343  -0.00303  -0.04653   2.59218
   D85       -2.65692   0.00000  -0.05285   0.00385  -0.04902  -2.70594
   D86        0.62825  -0.00028  -0.04342  -0.00589  -0.04936   0.57889
   D87       -2.99440  -0.00082   0.00967  -0.01706  -0.00736  -3.00176
   D88        0.19163  -0.00045   0.01068  -0.00730   0.00339   0.19502
   D89        0.02281  -0.00044   0.00139  -0.00849  -0.00706   0.01576
   D90       -3.07434  -0.00007   0.00241   0.00127   0.00369  -3.07065
   D91        3.01699   0.00050  -0.00836   0.01319   0.00485   3.02184
   D92       -0.15560   0.00027  -0.01026   0.00995  -0.00028  -0.15588
   D93       -0.01290   0.00041  -0.00120   0.00561   0.00439  -0.00851
   D94        3.09769   0.00018  -0.00310   0.00237  -0.00074   3.09695
   D95       -0.02475   0.00036  -0.00111   0.00844   0.00727  -0.01748
   D96        2.78978   0.00009  -0.00907   0.01245   0.00348   2.79326
   D97        3.07525   0.00001  -0.00212  -0.00069  -0.00287   3.07238
   D98       -0.39341  -0.00025  -0.01008   0.00332  -0.00665  -0.40006
   D99       -0.00226  -0.00019   0.00055  -0.00049   0.00005  -0.00221
   D100       3.11779  -0.00014  -0.00304  -0.00221  -0.00518   3.11261
   D101      -3.11281   0.00005   0.00246   0.00280   0.00523  -3.10758
   D102       0.00724   0.00010  -0.00114   0.00108   0.00000   0.00724
   D103       0.01632  -0.00010   0.00033  -0.00480  -0.00442   0.01190
   D104      -2.76513  -0.00055   0.01107  -0.01181  -0.00045  -2.76558
   D105      -3.10319  -0.00015   0.00401  -0.00304   0.00091  -3.10227
   D106       0.39855  -0.00060   0.01475  -0.01006   0.00488   0.40343
   D107      -1.07588   0.00075   0.00597   0.01966   0.02598  -1.04989
   D108      -2.86895  -0.00071   0.01364   0.00854   0.02212  -2.84682
   D109       0.73166   0.00066   0.00222   0.01947   0.02111   0.75277
   D110       1.66156   0.00068  -0.00481   0.02577   0.02128   1.68284
   D111      -0.13151  -0.00079   0.00285   0.01465   0.01742  -0.11409
   D112      -2.81409   0.00059  -0.00857   0.02558   0.01640  -2.79769
   D113      -0.27658  -0.00077  -0.04779  -0.07131  -0.11910  -0.39568
   D114      -2.40925  -0.00031  -0.04864  -0.06714  -0.11576  -2.52500
   D115       1.86451  -0.00086  -0.04662  -0.06990  -0.11657   1.74794
   D116       1.83493  -0.00073  -0.04703  -0.07059  -0.11762   1.71730
   D117      -0.29774  -0.00027  -0.04788  -0.06642  -0.11428  -0.41202
   D118      -2.30717  -0.00082  -0.04586  -0.06919  -0.11509  -2.42227
   D119      -2.36434  -0.00063  -0.04708  -0.06954  -0.11661  -2.48095
   D120       1.78618  -0.00017  -0.04793  -0.06536  -0.11327   1.67291
   D121      -0.22325  -0.00072  -0.04591  -0.06813  -0.11408  -0.33733
   D122      -0.34882   0.00051   0.01342   0.01670   0.03011  -0.31871
   D123       2.80636   0.00050   0.01336   0.01740   0.03072   2.83708
   D124       1.78838  -0.00019   0.01423   0.01176   0.02596   1.81434
   D125      -1.33963  -0.00020   0.01417   0.01246   0.02657  -1.31305
   D126      -2.49817   0.00053   0.01216   0.01514   0.02734  -2.47083
   D127       0.65701   0.00051   0.01210   0.01584   0.02795   0.68496
   D128       3.13542   0.00073  -0.00452   0.01159   0.00698  -3.14079
   D129       0.01777   0.00000   0.00084   0.00073   0.00154   0.01931
   D130      -0.01795   0.00075  -0.00448   0.01100   0.00645  -0.01150
   D131      -3.13561   0.00003   0.00088   0.00014   0.00102  -3.13458
   D132      -3.13559  -0.00068   0.00406  -0.00976  -0.00563  -3.14123
   D133      -0.01176  -0.00016   0.00046  -0.00283  -0.00235  -0.01411
   D134       0.01642  -0.00069   0.00401  -0.00921  -0.00515   0.01127
   D135       3.14025  -0.00017   0.00042  -0.00228  -0.00187   3.13839
   D136       0.01313  -0.00055   0.00336  -0.00889  -0.00549   0.00765
   D137      -3.10749  -0.00043  -0.00588  -0.00317  -0.00905  -3.11653
   D138       3.13301   0.00009  -0.00149   0.00089  -0.00058   3.13242
   D139       0.01239   0.00020  -0.01074   0.00662  -0.00415   0.00824
   D140      -0.00889   0.00037  -0.00208   0.00402   0.00192  -0.00697
   D141       3.12336   0.00042  -0.00267   0.00620   0.00347   3.12683
   D142      -3.13282  -0.00014   0.00150  -0.00285  -0.00133  -3.13415
   D143      -0.00057  -0.00009   0.00090  -0.00067   0.00022  -0.00035
   D144      -0.00246   0.00010  -0.00075   0.00289   0.00212  -0.00034
   D145       3.11880  -0.00003   0.00847  -0.00271   0.00562   3.12442
   D146      -3.13446   0.00004  -0.00013   0.00064   0.00053  -3.13393
   D147      -0.01320  -0.00009   0.00909  -0.00496   0.00403  -0.00917
   D148      -1.17374   0.00024  -0.01145  -0.00442  -0.01599  -1.18972
   D149       1.16162  -0.00098  -0.00209  -0.01456  -0.01679   1.14483
   D150      -3.12131   0.00042  -0.00400  -0.01455  -0.01849  -3.13980
   D151       1.99239   0.00039  -0.02241   0.00230  -0.02018   1.97221
   D152      -1.95544  -0.00083  -0.01305  -0.00783  -0.02098  -1.97642
   D153       0.04482   0.00057  -0.01496  -0.00782  -0.02268   0.02214
   D154      -0.23938  -0.00153   0.02769  -0.03560  -0.00896  -0.24834
   D155       2.14898   0.00100   0.02539  -0.02717  -0.00316   2.14582
   D156       0.33849  -0.00072  -0.03682  -0.00775  -0.04452   0.29397
   D157      -2.03533   0.00192  -0.02964   0.00335  -0.02540  -2.06073
   D158      -0.09223  -0.00082   0.01694  -0.01421   0.00307  -0.08916
   D159      -2.43029   0.00041   0.00735  -0.00278   0.00520  -2.42509
   D160       1.85337  -0.00012   0.00791  -0.00083   0.00753   1.86090
   D161       2.07107   0.00041   0.00670  -0.00885  -0.00248   2.06859
   D162      -0.26699   0.00163  -0.00289   0.00258  -0.00036  -0.26735
   D163      -2.26652   0.00111  -0.00233   0.00453   0.00198  -2.26454
         Item               Value     Threshold  Converged?
 Maximum Force            0.008859     0.000450     NO 
 RMS     Force            0.001178     0.000300     NO 
 Maximum Displacement     0.357406     0.001800     NO 
 RMS     Displacement     0.052693     0.001200     NO 
 Predicted change in Energy=-2.374020D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.592011   -3.309756    2.881298
      2          6           0       -2.074551   -4.083544    1.636280
      3          6           0       -0.984016   -3.349138    0.904943
      4          6           0       -1.033253   -2.288230    0.019398
      5          7           0        0.381551   -3.615876    1.078363
      6          6           0        1.109438   -2.730080    0.328595
      7          7           0        0.276482   -1.901144   -0.320381
      8          6           0       -4.330832   -0.428773    1.098235
      9          6           0       -5.047240    0.687923    0.297731
     10          6           0       -5.107134    0.426360   -1.237504
     11          6           0       -3.718183    0.179808   -1.770928
     12          8           0       -2.930348    1.227275   -1.965566
     13          8           0       -3.283556   -1.030102   -1.966557
     14          6           0       -1.703281    3.628675    2.996362
     15          6           0       -1.406515    4.288550    1.608979
     16          6           0       -0.469241    3.466503    0.770318
     17          6           0       -0.695081    2.375658   -0.049667
     18          7           0        0.925267    3.604966    0.818585
     19          6           0        1.497487    2.619623    0.060021
     20          7           0        0.538415    1.849396   -0.473829
     21          6           0        5.787529    0.216883    2.193036
     22          6           0        6.031125   -0.312196    0.753363
     23          6           0        4.800946   -0.285432   -0.110066
     24          6           0        3.454454   -0.196909    0.196984
     25          7           0        4.845644   -0.370850   -1.510168
     26          6           0        3.567718   -0.318731   -2.003003
     27          7           0        2.701977   -0.212551   -0.985357
     28          1           0       -3.391140   -3.875432    3.374292
     29          1           0       -2.992329   -2.335244    2.590750
     30          1           0       -1.788843   -3.151782    3.610975
     31          1           0       -2.907748   -4.259730    0.947459
     32          1           0       -1.719146   -5.077456    1.940130
     33          1           0       -1.905367   -1.802259   -0.390602
     34          1           0        0.765959   -4.356571    1.651131
     35          1           0        2.184766   -2.721441    0.278859
     36          1           0       -4.599554   -1.421866    0.705764
     37          1           0       -4.613150   -0.388909    2.159381
     38          1           0       -3.233079   -0.329470    1.041111
     39          1           0       -6.077591    0.805902    0.657203
     40          1           0       -4.555312    1.655861    0.466356
     41          1           0       -5.739761   -0.438357   -1.460818
     42          1           0       -5.529472    1.313281   -1.730713
     43          1           0       -1.762029    2.534398    2.907030
     44          1           0       -2.663714    3.987750    3.388875
     45          1           0       -0.925197    3.875284    3.735148
     46          1           0       -2.341726    4.435813    1.057445
     47          1           0       -0.991596    5.294490    1.761283
     48          1           0       -1.641583    1.983543   -0.384811
     49          1           0        1.424866    4.336444    1.307934
     50          1           0        2.557789    2.512526   -0.094117
     51          1           0        4.913632    0.875436    2.244460
     52          1           0        5.634200   -0.604637    2.901773
     53          1           0        6.650302    0.794863    2.541842
     54          1           0        6.412575   -1.341907    0.802088
     55          1           0        6.827477    0.267225    0.267236
     56          1           0        2.981716   -0.109152    1.160851
     57          1           0        5.686387   -0.445332   -2.070173
     58          1           0        3.320228   -0.351680   -3.052217
     59          8           0       -0.883838   -0.019027   -2.244168
     60          1           0       -1.523253   -0.795853   -2.291235
     61          1           0       -1.704484    0.762148   -2.172744
     62         29           0        0.683400   -0.070821   -1.177185
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1672389      0.1019132      0.0838128
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3254.7351964247 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20486 LenP2D=   77754.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.48D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.000570   -0.000513    0.001574 Ang=   0.20 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.95412502     A.U. after   19 cycles
            NFock= 19  Conv=0.35D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20486 LenP2D=   77754.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000757080   -0.000512702    0.000314311
      3        6          -0.001349176   -0.002146143    0.000661283
      4        6           0.000160422    0.002847813   -0.000941722
      5        7           0.001034542    0.000197818   -0.000054764
      6        6           0.001636597   -0.001293535    0.001179695
      7        7          -0.001448475    0.004774872   -0.002300561
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001542786    0.000180671   -0.000262912
     10        6          -0.001609529    0.005200951   -0.000615093
     11        6           0.006575971   -0.015538476   -0.004366403
     12        8           0.002245701    0.002528227    0.004325383
     13        8          -0.003298937    0.010185148    0.002432860
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000931882    0.001244053    0.000942067
     16        6           0.000435093    0.001444702    0.002503316
     17        6           0.000348434    0.000379760   -0.000447418
     18        7           0.001037863    0.000112796   -0.000272751
     19        6           0.003291574    0.001412692   -0.000852757
     20        7          -0.004076160   -0.004669970    0.000367848
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.001499943   -0.000462266    0.000446286
     23        6           0.002101564   -0.001589602    0.000283232
     24        6          -0.001982840    0.002121277    0.000640990
     25        7          -0.000461568    0.000498614    0.000027086
     26        6           0.000899142   -0.000733420   -0.001171162
     27        7          -0.004770081    0.000346080   -0.002370226
     28        1          -0.000073702   -0.000228020   -0.000083502
     29        1          -0.000106676    0.000526702   -0.000101920
     30        1           0.000361404    0.000428547    0.000470619
     31        1          -0.000335456    0.000803588   -0.000727844
     32        1           0.000638825   -0.000174873    0.000494199
     33        1          -0.000129898   -0.001043586   -0.000662081
     34        1          -0.000110705   -0.000459658    0.000354911
     35        1           0.000142526    0.000038548   -0.000377109
     36        1           0.000391887    0.002328990    0.000942323
     37        1           0.000285777    0.000271137   -0.000561338
     38        1          -0.003644833   -0.000190034   -0.000830720
     39        1          -0.000759000   -0.001484002    0.000429640
     40        1           0.000952220   -0.000400041    0.000798563
     41        1           0.000846759   -0.000610038    0.001227000
     42        1           0.000356854   -0.001810036    0.000876517
     43        1          -0.000412364    0.002366976   -0.000606188
     44        1           0.001687788    0.000207636    0.000099227
     45        1          -0.001315484   -0.001861655   -0.001752996
     46        1          -0.000410349   -0.002389112    0.000367088
     47        1          -0.000219803    0.000364001    0.000242102
     48        1          -0.000743290   -0.000957984   -0.000209143
     49        1           0.000168319    0.000447994    0.000453949
     50        1          -0.000036137   -0.000314924    0.000420726
     51        1           0.000692130    0.000847148   -0.000567641
     52        1          -0.001041684    0.000253534   -0.000363234
     53        1           0.000010573   -0.001167935    0.000420510
     54        1           0.000428201   -0.000347313    0.000626942
     55        1          -0.000722261    0.001910164   -0.000698054
     56        1           0.000524139   -0.000220838    0.000320032
     57        1           0.000536985   -0.000062909   -0.000063501
     58        1          -0.000463645   -0.000131313   -0.000021038
     59        8          -0.001685231    0.001430676    0.003799598
     60        1           0.003621359   -0.003616903   -0.002267715
     61        1          -0.002458500    0.002936549   -0.004739054
     62       29           0.001443423   -0.003163403    0.002516541
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015538476 RMS     0.002120759

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009663951 RMS     0.001052738
 Search for a local minimum.
 Step number  14 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   13   14
 DE= -2.97D-03 DEPred=-2.37D-03 R= 1.25D+00
 TightC=F SS=  1.41D+00  RLast= 8.42D-01 DXNew= 5.0454D+00 2.5269D+00
 Trust test= 1.25D+00 RLast= 8.42D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00035   0.00290   0.00305   0.00329   0.00401
     Eigenvalues ---    0.00411   0.00531   0.00656   0.00865   0.00896
     Eigenvalues ---    0.01096   0.01633   0.01639   0.01674   0.01761
     Eigenvalues ---    0.01781   0.01862   0.02142   0.02191   0.02219
     Eigenvalues ---    0.02291   0.02321   0.02330   0.02350   0.02361
     Eigenvalues ---    0.02377   0.02421   0.02492   0.02536   0.02565
     Eigenvalues ---    0.02613   0.02709   0.02713   0.02732   0.02794
     Eigenvalues ---    0.03278   0.03843   0.03892   0.03995   0.04100
     Eigenvalues ---    0.04125   0.04599   0.04651   0.04799   0.04979
     Eigenvalues ---    0.05324   0.05354   0.05360   0.05419   0.05437
     Eigenvalues ---    0.05487   0.05489   0.05512   0.05530   0.05590
     Eigenvalues ---    0.05594   0.05627   0.06961   0.07763   0.08495
     Eigenvalues ---    0.08828   0.09452   0.09467   0.09633   0.09856
     Eigenvalues ---    0.10854   0.11360   0.12344   0.12605   0.12838
     Eigenvalues ---    0.12877   0.12924   0.12953   0.13810   0.14865
     Eigenvalues ---    0.15622   0.15738   0.15895   0.15942   0.15978
     Eigenvalues ---    0.15984   0.15991   0.15996   0.15997   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16005   0.16011   0.16032
     Eigenvalues ---    0.16115   0.16217   0.16399   0.19534   0.21275
     Eigenvalues ---    0.21742   0.22112   0.22250   0.22562   0.22613
     Eigenvalues ---    0.22727   0.22821   0.22845   0.23170   0.23402
     Eigenvalues ---    0.24057   0.24350   0.24738   0.24863   0.25022
     Eigenvalues ---    0.26845   0.28137   0.28797   0.28928   0.29209
     Eigenvalues ---    0.29623   0.30416   0.32188   0.32575   0.32785
     Eigenvalues ---    0.35118   0.37077   0.37180   0.37199   0.37222
     Eigenvalues ---    0.37229   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37232   0.37237   0.37239
     Eigenvalues ---    0.37261   0.37319   0.37732   0.39924   0.42960
     Eigenvalues ---    0.43423   0.43828   0.46784   0.46998   0.47295
     Eigenvalues ---    0.47688   0.47688   0.47699   0.50471   0.50589
     Eigenvalues ---    0.50991   0.56948   0.58301   0.58593   0.59724
     Eigenvalues ---    0.59831   0.59927   0.72297   0.770401000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.76174046D-03 EMin= 3.54156283D-04
 Quartic linear search produced a step of  1.55730.
 Iteration  1 RMS(Cart)=  0.12766188 RMS(Int)=  0.02211853
 Iteration  2 RMS(Cart)=  0.02563545 RMS(Int)=  0.00111129
 Iteration  3 RMS(Cart)=  0.00109431 RMS(Int)=  0.00034189
 New curvilinear step failed, DQL= 4.06D-05 SP=-5.38D-02.
 ITry= 1 IFail=1 DXMaxC= 7.13D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11742688 RMS(Int)=  0.02110214
 Iteration  2 RMS(Cart)=  0.02433685 RMS(Int)=  0.00102259
 Iteration  3 RMS(Cart)=  0.00100997 RMS(Int)=  0.00030441
 New curvilinear step failed, DQL= 4.24D-05 SP=-6.15D-02.
 ITry= 2 IFail=1 DXMaxC= 6.34D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10764299 RMS(Int)=  0.02017235
 Iteration  2 RMS(Cart)=  0.02317112 RMS(Int)=  0.00094690
 Iteration  3 RMS(Cart)=  0.00093776 RMS(Int)=  0.00027297
 New curvilinear step failed, DQL= 4.52D-05 SP=-6.46D-02.
 ITry= 3 IFail=1 DXMaxC= 5.54D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09844481 RMS(Int)=  0.01933740
 Iteration  2 RMS(Cart)=  0.02214217 RMS(Int)=  0.00088343
 Iteration  3 RMS(Cart)=  0.00087692 RMS(Int)=  0.00024750
 New curvilinear step failed, DQL= 4.83D-05 SP=-6.39D-02.
 ITry= 4 IFail=1 DXMaxC= 5.28D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09001205 RMS(Int)=  0.01860631
 Iteration  2 RMS(Cart)=  0.02125462 RMS(Int)=  0.00083126
 Iteration  3 RMS(Cart)=  0.00082655 RMS(Int)=  0.00022775
 New curvilinear step failed, DQL= 5.14D-05 SP=-6.08D-02.
 ITry= 5 IFail=1 DXMaxC= 5.30D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08257955 RMS(Int)=  0.01798856
 Iteration  2 RMS(Cart)=  0.02051354 RMS(Int)=  0.00078931
 Iteration  3 RMS(Cart)=  0.00078569 RMS(Int)=  0.00021329
 New curvilinear step failed, DQL= 5.42D-05 SP=-5.63D-02.
 ITry= 6 IFail=1 DXMaxC= 5.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07643962 RMS(Int)=  0.01749361
 Iteration  2 RMS(Cart)=  0.01992468 RMS(Int)=  0.00075654
 Iteration  3 RMS(Cart)=  0.00075342 RMS(Int)=  0.00020355
 New curvilinear step failed, DQL= 5.65D-05 SP=-5.14D-02.
 ITry= 7 IFail=1 DXMaxC= 5.32D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07191631 RMS(Int)=  0.01713012
 Iteration  2 RMS(Cart)=  0.01949627 RMS(Int)=  0.00073258
 Iteration  3 RMS(Cart)=  0.00072947 RMS(Int)=  0.00019785
 New curvilinear step failed, DQL= 5.82D-05 SP=-4.69D-02.
 ITry= 8 IFail=1 DXMaxC= 5.33D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06916638 RMS(Int)=  0.01688553
 Iteration  2 RMS(Cart)=  0.01922283 RMS(Int)=  0.00071705
 Iteration  3 RMS(Cart)=  0.00071356 RMS(Int)=  0.00019559
 New curvilinear step failed, DQL= 5.99D-05 SP=-4.28D-02.
 ITry= 9 IFail=1 DXMaxC= 5.38D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06807578 RMS(Int)=  0.01670054
 Iteration  2 RMS(Cart)=  0.01902195 RMS(Int)=  0.00070664
 Iteration  3 RMS(Cart)=  0.00070243 RMS(Int)=  0.00019634
 New curvilinear step failed, DQL= 6.17D-05 SP=-3.93D-02.
 ITry=10 IFail=1 DXMaxC= 5.47D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02784986 RMS(Int)=  0.06371146 XScale=  5.00387960
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02785726 RMS(Int)=  0.04789826 XScale=  2.50542081
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02790310 RMS(Int)=  0.03224183 XScale=  1.67218403
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02806625 RMS(Int)=  0.01681086 XScale=  1.25323744
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02873201 RMS(Int)=  0.00380568 XScale=  0.99545794
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00574640 RMS(Int)=  0.01359466 XScale=  1.19173079
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00578086 RMS(Int)=  0.01035961 XScale=  1.13566795
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00583151 RMS(Int)=  0.00709706 XScale=  1.08433151
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00591816 RMS(Int)=  0.00380220 XScale=  1.03721365
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00614212 RMS(Int)=  0.00097104 XScale=  0.99444895
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00122842 RMS(Int)=  0.00308656 XScale=  1.02844425
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00123742 RMS(Int)=  0.00236542 XScale=  1.01995669
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00125008 RMS(Int)=  0.00163966 XScale=  1.01183275
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00127101 RMS(Int)=  0.00092037 XScale=  1.00426546
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00132387 RMS(Int)=  0.00039384 XScale=  0.99794316
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00026477 RMS(Int)=  0.00077035 XScale=  1.00300236
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00026680 RMS(Int)=  0.00062580 XScale=  1.00182494
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00026965 RMS(Int)=  0.00049296 XScale=  1.00076866
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00027436 RMS(Int)=  0.00038670 XScale=  0.99990803
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00028619 RMS(Int)=  0.00033941 XScale=  0.99947941
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00005450 RMS(Int)=  0.00033644 XScale=  0.99998466
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000273 RMS(Int)=  0.00033636 XScale=  0.99999331
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002017 RMS(Int)=  0.00002510 XScale=  5.03606469
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002008 RMS(Int)=  0.00001913 XScale=  2.52127017
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001997 RMS(Int)=  0.00001333 XScale=  1.68309952
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001981 RMS(Int)=  0.00000800 XScale=  1.26405760
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001954 RMS(Int)=  0.00000497 XScale=  1.01250790
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000121 RMS(Int)=  0.00000494 XScale=  1.01272269
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041  -0.00020  -0.00003   0.00000  -0.00001  -5.82042
    Y1       -3.67066   0.00039  -0.00001   0.00000  -0.00001  -3.67066
    Z1        6.21173  -0.00001   0.00003   0.00000   0.00001   6.21175
    X8       -8.44798  -0.00231   0.00004   0.00000   0.00001  -8.44796
    Y8        1.27808   0.00051   0.00001   0.00000   0.00001   1.27809
    Z8        1.69548   0.00097  -0.00002   0.00000  -0.00001   1.69547
   X14       -2.73342  -0.00020   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96345  -0.00039  -0.00002   0.00000  -0.00001   8.96344
   Z14        3.83787   0.00007   0.00001   0.00000   0.00000   3.83787
   X21       10.66066   0.00016  -0.00001   0.00000   0.00000  10.66066
   Y21        0.91710   0.00055   0.00002   0.00000   0.00001   0.91711
   Z21        4.16703  -0.00034  -0.00002   0.00000  -0.00001   4.16703
    R1        2.93765   0.00032  -0.00186   0.00000  -0.00186   2.93579
    R2        2.07151   0.00009  -0.00060  -0.00014  -0.00074   2.07076
    R3        2.06521   0.00052   0.00037   0.00202   0.00239   2.06760
    R4        2.07222   0.00066   0.00059   0.00306   0.00365   2.07586
    R5        2.84306   0.00013  -0.00178  -0.00049  -0.00228   2.84078
    R6        2.06986   0.00053   0.00094   0.00297   0.00391   2.07377
    R7        2.07569   0.00052   0.00192   0.00296   0.00488   2.08057
    R8        2.61312   0.00204   0.00060   0.00420   0.00450   2.61762
    R9        2.64966   0.00131   0.00182   0.00613   0.00809   2.65776
   R10        2.65954  -0.00006   0.00059  -0.00249  -0.00203   2.65752
   R11        2.03955  -0.00004  -0.00208  -0.00234  -0.00442   2.03513
   R12        2.58872   0.00043   0.00223   0.00218   0.00462   2.59334
   R13        1.91270   0.00051   0.00031   0.00190   0.00221   1.91491
   R14        2.53683   0.00214  -0.00048   0.00634   0.00585   2.54268
   R15        2.03431   0.00014  -0.00021   0.00077   0.00056   2.03487
   R16        3.89567  -0.00354   0.00291  -0.05943  -0.05663   3.83904
   R17        2.92820  -0.00242  -0.01658  -0.01384  -0.03001   2.89819
   R18        2.08083  -0.00245  -0.00121  -0.01213  -0.01338   2.06745
   R19        2.07640  -0.00053   0.00077  -0.00270  -0.00199   2.07441
   R20        2.08572  -0.00361  -0.00055  -0.01759  -0.01817   2.06755
   R21        2.94515  -0.00043   0.00481  -0.00500  -0.00012   2.94504
   R22        2.07419   0.00042   0.00304   0.00285   0.00588   2.08007
   R23        2.07641   0.00017   0.00364   0.00115   0.00479   2.08119
   R24        2.84999   0.00345  -0.00316   0.02408   0.02060   2.87059
   R25        2.06821  -0.00017  -0.00009   0.00042   0.00032   2.06853
   R26        2.07720  -0.00197  -0.00060  -0.00849  -0.00909   2.06810
   R27        2.50398   0.00113   0.00143  -0.00133   0.00065   2.50463
   R28        2.45741  -0.00966  -0.00309  -0.02596  -0.02934   2.42807
   R29        2.50843  -0.00291  -0.05061  -0.08768  -0.13792   2.37051
   R30        3.41144   0.00011   0.09216  -0.00855   0.08279   3.49423
   R31        2.95688  -0.00248  -0.01116  -0.02018  -0.03139   2.92549
   R32        2.07773  -0.00233  -0.00086  -0.01069  -0.01163   2.06610
   R33        2.07477  -0.00129   0.00004  -0.00656  -0.00661   2.06816
   R34        2.08045  -0.00259  -0.00044  -0.01263  -0.01315   2.06730
   R35        2.83937   0.00071   0.00300   0.00259   0.00576   2.84513
   R36        2.07052  -0.00014   0.00221   0.00017   0.00238   2.07290
   R37        2.07635   0.00021   0.00229   0.00186   0.00415   2.08050
   R38        2.61392   0.00203   0.00345   0.00616   0.00989   2.62381
   R39        2.64977   0.00161   0.00150   0.00673   0.00816   2.65793
   R40        2.65799   0.00038  -0.00141  -0.00088  -0.00206   2.65593
   R41        2.03700   0.00104  -0.00147   0.00494   0.00347   2.04047
   R42        2.58675   0.00109   0.00283   0.00324   0.00597   2.59273
   R43        1.91238   0.00059   0.00051   0.00220   0.00271   1.91509
   R44        2.53397   0.00332   0.00085   0.01009   0.01094   2.54491
   R45        2.03483   0.00000   0.00009  -0.00029  -0.00019   2.03464
   R46        3.87415  -0.00165   0.01458  -0.02377  -0.00894   3.86521
   R47        2.93481  -0.00041  -0.00605  -0.00494  -0.01102   2.92379
   R48        2.07012   0.00013   0.00116   0.00081   0.00193   2.07205
   R49        2.07071  -0.00019   0.00011  -0.00135  -0.00128   2.06943
   R50        2.07018  -0.00047  -0.00066  -0.00276  -0.00345   2.06673
   R51        2.84061   0.00070  -0.00251   0.00130  -0.00138   2.83923
   R52        2.07714   0.00058   0.00231   0.00347   0.00577   2.08291
   R53        2.07545   0.00046   0.00191   0.00274   0.00465   2.08010
   R54        2.61518   0.00213   0.00164   0.00649   0.00791   2.62308
   R55        2.65207   0.00053   0.00094   0.00176   0.00273   2.65480
   R56        2.64858   0.00109   0.00228   0.00374   0.00583   2.65441
   R57        2.03549  -0.00003   0.00000  -0.00013  -0.00012   2.03537
   R58        2.59017   0.00105   0.00168   0.00224   0.00400   2.59416
   R59        1.91414   0.00049   0.00041   0.00189   0.00230   1.91643
   R60        2.53279   0.00147   0.00022   0.00447   0.00471   2.53750
   R61        2.03809   0.00015   0.00019   0.00063   0.00082   2.03891
   R62        3.84109  -0.00326   0.00594  -0.04413  -0.03837   3.80273
   R63        1.90340  -0.00096  -0.02071  -0.01665  -0.03787   1.86553
   R64        2.14531   0.00156   0.06186   0.01838   0.08039   2.22571
   R65        3.58419  -0.00223   0.02828   0.00513   0.03306   3.61725
    A1        1.92409  -0.00044   0.00020  -0.00443  -0.00423   1.91986
    A2        1.93143   0.00018  -0.00010   0.00216   0.00206   1.93348
    A3        1.93996   0.00045   0.00082   0.00538   0.00620   1.94616
    A4        1.88881   0.00007  -0.00044   0.00018  -0.00026   1.88855
    A5        1.88497   0.00002   0.00018   0.00037   0.00056   1.88553
    A6        1.89309  -0.00030  -0.00071  -0.00381  -0.00453   1.88856
    A7        1.96885   0.00001   0.00050  -0.00237  -0.00190   1.96694
    A8        1.90765   0.00001  -0.00139  -0.00371  -0.00524   1.90241
    A9        1.91406  -0.00017   0.00298   0.00253   0.00561   1.91968
   A10        1.90097  -0.00024  -0.00009  -0.00716  -0.00728   1.89369
   A11        1.91946  -0.00007  -0.00228   0.00010  -0.00217   1.91729
   A12        1.84891   0.00049   0.00024   0.01137   0.01161   1.86052
   A13        2.29162  -0.00014   0.00328  -0.00826  -0.00543   2.28619
   A14        2.15671   0.00018  -0.00272   0.00841   0.00611   2.16282
   A15        1.83365  -0.00005  -0.00053  -0.00091  -0.00152   1.83213
   A16        1.90974  -0.00016   0.00036   0.00034   0.00080   1.91054
   A17        2.23636  -0.00006  -0.00136  -0.00282  -0.00435   2.23201
   A18        2.13700   0.00021   0.00147   0.00205   0.00336   2.14036
   A19        1.90369   0.00009  -0.00024   0.00043   0.00017   1.90386
   A20        2.18841  -0.00030  -0.00146  -0.00395  -0.00540   2.18301
   A21        2.19089   0.00020   0.00178   0.00339   0.00518   2.19608
   A22        1.91153  -0.00017  -0.00025  -0.00227  -0.00268   1.90885
   A23        2.16668   0.00042  -0.00032   0.00532   0.00507   2.17175
   A24        2.20497  -0.00024   0.00057  -0.00308  -0.00244   2.20253
   A25        1.86595   0.00030   0.00047   0.00239   0.00287   1.86882
   A26        2.12732  -0.00009   0.01631  -0.00663   0.00898   2.13630
   A27        2.24810  -0.00013  -0.01448   0.00754  -0.00644   2.24165
   A28        1.93157   0.00036  -0.00096   0.00101   0.00003   1.93160
   A29        1.93262  -0.00029  -0.00548  -0.00222  -0.00771   1.92490
   A30        1.94794  -0.00069  -0.00451  -0.00528  -0.00982   1.93812
   A31        1.89045  -0.00004   0.01142  -0.00019   0.01124   1.90169
   A32        1.88118   0.00012  -0.00310  -0.00024  -0.00340   1.87778
   A33        1.87787   0.00056   0.00333   0.00725   0.01052   1.88839
   A34        1.98856   0.00053   0.01154  -0.00035   0.01103   1.99958
   A35        1.92013  -0.00056  -0.00113  -0.00854  -0.00969   1.91044
   A36        1.92685  -0.00098  -0.01116  -0.01855  -0.02976   1.89709
   A37        1.88029   0.00020  -0.00057   0.00846   0.00795   1.88824
   A38        1.89254   0.00013   0.00290   0.00424   0.00727   1.89981
   A39        1.84972   0.00073  -0.00220   0.01680   0.01430   1.86401
   A40        1.91820   0.00286   0.00343   0.02706   0.02913   1.94733
   A41        1.93458  -0.00090  -0.01571  -0.01980  -0.03530   1.89927
   A42        1.89795  -0.00080  -0.00305   0.00787   0.00421   1.90215
   A43        1.90817  -0.00141  -0.00052  -0.02114  -0.02110   1.88707
   A44        1.90399  -0.00048   0.01645   0.00977   0.02600   1.92998
   A45        1.90060   0.00072   0.00007  -0.00341  -0.00346   1.89714
   A46        2.06043  -0.00291   0.00063  -0.01583  -0.01474   2.04569
   A47        2.10961  -0.00054   0.00148  -0.00707  -0.00617   2.10344
   A48        2.11143   0.00343  -0.00106   0.02285   0.02167   2.13311
   A49        1.87027  -0.00175   0.01785   0.00908   0.02659   1.89686
   A50        1.80516   0.00057  -0.00657  -0.00393  -0.01224   1.79293
   A51        1.93672  -0.00026  -0.00671  -0.00273  -0.00944   1.92728
   A52        1.92301   0.00022  -0.00181   0.00337   0.00156   1.92457
   A53        1.94604  -0.00001   0.00018  -0.00049  -0.00030   1.94574
   A54        1.88368   0.00011   0.00342   0.00150   0.00491   1.88859
   A55        1.89149  -0.00003   0.00268  -0.00290  -0.00027   1.89122
   A56        1.88082  -0.00001   0.00270   0.00133   0.00401   1.88483
   A57        1.96329   0.00119   0.00574   0.01015   0.01636   1.97965
   A58        1.91891  -0.00080  -0.00570  -0.01076  -0.01660   1.90231
   A59        1.91220  -0.00045  -0.00650  -0.00279  -0.00946   1.90274
   A60        1.90182  -0.00042   0.01051  -0.00687   0.00358   1.90540
   A61        1.92059  -0.00042  -0.00548  -0.00449  -0.01004   1.91055
   A62        1.84320   0.00087   0.00123   0.01493   0.01615   1.85935
   A63        2.29228  -0.00060   0.00251  -0.00138   0.00119   2.29347
   A64        2.14974   0.00081  -0.00055   0.00729   0.00626   2.15600
   A65        1.83450  -0.00016  -0.00190  -0.00200  -0.00406   1.83043
   A66        1.90779   0.00055   0.00278   0.00267   0.00549   1.91328
   A67        2.23261   0.00031  -0.00325   0.00835   0.00491   2.23752
   A68        2.14144  -0.00087  -0.00026  -0.01129  -0.01172   2.12972
   A69        1.90242   0.00008  -0.00055   0.00087   0.00040   1.90282
   A70        2.18829  -0.00021  -0.00110  -0.00302  -0.00418   2.18411
   A71        2.19185   0.00013   0.00140   0.00223   0.00356   2.19542
   A72        1.91252  -0.00004   0.00151  -0.00104   0.00062   1.91314
   A73        2.16826   0.00012   0.00013   0.00162   0.00166   2.16992
   A74        2.20206  -0.00008  -0.00183  -0.00044  -0.00236   2.19970
   A75        1.86739  -0.00042  -0.00157  -0.00047  -0.00230   1.86509
   A76        2.11288   0.00109   0.00041   0.01537   0.01619   2.12908
   A77        2.24467  -0.00056  -0.00091  -0.00225  -0.00378   2.24089
   A78        1.95352  -0.00023  -0.00396  -0.00339  -0.00736   1.94616
   A79        1.94563   0.00015   0.00332   0.00220   0.00553   1.95116
   A80        1.92983  -0.00016  -0.00153  -0.00182  -0.00336   1.92647
   A81        1.88464   0.00009   0.00212   0.00153   0.00366   1.88830
   A82        1.87146   0.00014  -0.00017   0.00077   0.00055   1.87201
   A83        1.87529   0.00002   0.00033   0.00089   0.00122   1.87652
   A84        1.98018  -0.00079  -0.00264  -0.01174  -0.01482   1.96536
   A85        1.90973  -0.00019  -0.00314  -0.00499  -0.00820   1.90153
   A86        1.92231   0.00002   0.00326   0.00018   0.00363   1.92594
   A87        1.90302   0.00019  -0.00083  -0.00216  -0.00309   1.89994
   A88        1.90685   0.00033   0.00259   0.00502   0.00774   1.91458
   A89        1.83612   0.00054   0.00101   0.01574   0.01672   1.85284
   A90        2.30495  -0.00092  -0.00218  -0.01009  -0.01263   2.29232
   A91        2.14825   0.00123   0.00234   0.01191   0.01457   2.16282
   A92        1.82992  -0.00032  -0.00017  -0.00189  -0.00204   1.82788
   A93        1.91186   0.00013   0.00009   0.00070   0.00077   1.91263
   A94        2.25335  -0.00069  -0.00166  -0.00772  -0.00946   2.24390
   A95        2.11783   0.00057   0.00172   0.00719   0.00883   2.12666
   A96        1.90361   0.00040   0.00011   0.00241   0.00240   1.90601
   A97        2.19256  -0.00042  -0.00113  -0.00409  -0.00521   2.18735
   A98        2.18692   0.00002   0.00110   0.00180   0.00291   2.18983
   A99        1.90948   0.00006   0.00043  -0.00031   0.00003   1.90950
   A100       2.16830   0.00039  -0.00005   0.00526   0.00525   2.17355
   A101       2.20538  -0.00045  -0.00035  -0.00494  -0.00525   2.20012
   A102       1.86984  -0.00027  -0.00030  -0.00083  -0.00108   1.86875
   A103       2.22939  -0.00041   0.00288  -0.01089  -0.00845   2.22094
   A104       2.18382   0.00068  -0.00248   0.01149   0.00936   2.19317
   A105       1.64561   0.00244   0.00623   0.05974   0.06616   1.71177
   A106       2.12914  -0.00352  -0.03744  -0.03607  -0.07326   2.05588
   A107       2.19040   0.00120   0.02271  -0.01071   0.01239   2.20279
   A108       2.36127  -0.00267  -0.01882  -0.04694  -0.06710   2.29416
   A109       2.73510  -0.00192   0.00268  -0.04220  -0.04123   2.69387
   A110       2.31183  -0.00107  -0.00208  -0.03338  -0.03545   2.27639
   A111       1.66583   0.00150   0.00715   0.03331   0.04187   1.70770
   A112       1.66589  -0.00052  -0.00555   0.00146  -0.00450   1.66139
   A113       1.67414  -0.00021  -0.00342   0.00757   0.00392   1.67806
   A114       1.68000   0.00115   0.00087   0.00059   0.00097   1.68097
   A115       2.63746  -0.00182   0.00250  -0.03480  -0.03198   2.60548
    D1        3.13005  -0.00005   0.00972  -0.00699   0.00270   3.13275
    D2        1.01252   0.00024   0.01049   0.00632   0.01682   1.02934
    D3       -1.00730  -0.00026   0.00932  -0.00665   0.00269  -1.00461
    D4        1.04114   0.00003   0.01020  -0.00573   0.00443   1.04557
    D5       -1.07640   0.00032   0.01097   0.00757   0.01856  -1.05784
    D6       -3.09621  -0.00018   0.00980  -0.00540   0.00442  -3.09179
    D7       -1.06353  -0.00001   0.01062  -0.00596   0.00461  -1.05892
    D8        3.10211   0.00027   0.01138   0.00734   0.01874   3.12085
    D9        1.08230  -0.00022   0.01021  -0.00563   0.00460   1.08690
   D10       -1.37212  -0.00014  -0.00130   0.01050   0.00936  -1.36276
   D11        1.70857  -0.00029  -0.00054  -0.00869  -0.00905   1.69952
   D12        0.74920  -0.00029  -0.00280  -0.00081  -0.00355   0.74565
   D13       -2.45329  -0.00044  -0.00204  -0.02000  -0.02196  -2.47526
   D14        2.76824   0.00013  -0.00383   0.00882   0.00503   2.77327
   D15       -0.43425  -0.00003  -0.00307  -0.01037  -0.01338  -0.44763
   D16        3.07078  -0.00012  -0.01017  -0.01561  -0.02568   3.04510
   D17       -0.08440  -0.00068   0.01441  -0.05138  -0.03694  -0.12134
   D18       -0.01827   0.00000  -0.01074   0.00064  -0.01011  -0.02839
   D19        3.10974  -0.00056   0.01384  -0.03513  -0.02137   3.08836
   D20       -3.08381   0.00013   0.00591   0.01217   0.01810  -3.06571
   D21        0.07781   0.00018   0.00205   0.01856   0.02062   0.09843
   D22        0.01042   0.00000   0.00665  -0.00309   0.00353   0.01394
   D23       -3.11115   0.00005   0.00278   0.00330   0.00604  -3.10510
   D24        0.01970  -0.00001   0.01105   0.00207   0.01319   0.03289
   D25       -2.84016  -0.00023   0.00669  -0.01030  -0.00389  -2.84405
   D26       -3.10923   0.00051  -0.01180   0.03545   0.02381  -3.08542
   D27        0.31410   0.00029  -0.01616   0.02309   0.00673   0.32082
   D28        0.00161  -0.00001   0.00006   0.00451   0.00460   0.00621
   D29       -3.13540   0.00016  -0.00010   0.01150   0.01134  -3.12406
   D30        3.12314  -0.00007   0.00388  -0.00200   0.00191   3.12505
   D31       -0.01388   0.00010   0.00372   0.00499   0.00865  -0.00522
   D32       -0.01285   0.00001  -0.00668  -0.00401  -0.01076  -0.02360
   D33        2.82097   0.00027   0.00516   0.00633   0.01119   2.83216
   D34        3.12404  -0.00017  -0.00653  -0.01117  -0.01763   3.10642
   D35       -0.32532   0.00010   0.00531  -0.00082   0.00432  -0.32100
   D36        1.16443   0.00011   0.01217  -0.00895   0.00363   1.16805
   D37        2.96492   0.00092   0.01366   0.02320   0.03626   3.00118
   D38       -0.64428  -0.00065   0.01700  -0.00050   0.01723  -0.62705
   D39       -1.62882  -0.00024   0.00231  -0.02253  -0.01982  -1.64864
   D40        0.17168   0.00057   0.00380   0.00962   0.01282   0.18450
   D41        2.84567  -0.00100   0.00714  -0.01408  -0.00621   2.83945
   D42       -0.69819  -0.00051  -0.26977   0.00972  -0.26010  -0.95829
   D43        1.41520  -0.00030  -0.26338   0.01413  -0.24935   1.16585
   D44       -2.83255  -0.00033  -0.27344   0.01852  -0.25484  -3.08739
   D45       -2.79478  -0.00051  -0.27987   0.01075  -0.26914  -3.06392
   D46       -0.68139  -0.00030  -0.27349   0.01517  -0.25839  -0.93978
   D47        1.35404  -0.00033  -0.28355   0.01955  -0.26388   1.09016
   D48        1.39685  -0.00057  -0.27737   0.00659  -0.27081   1.12604
   D49       -2.77295  -0.00036  -0.27098   0.01100  -0.26006  -3.03301
   D50       -0.73752  -0.00038  -0.28104   0.01538  -0.26555  -1.00307
   D51       -0.95126   0.00068   0.05582   0.02412   0.08026  -0.87099
   D52        1.16002   0.00022   0.04717   0.00265   0.04971   1.20973
   D53       -3.03437   0.00005   0.03564  -0.00860   0.02716  -3.00721
   D54       -3.08668   0.00090   0.05010   0.02910   0.07946  -3.00722
   D55       -0.97540   0.00044   0.04146   0.00764   0.04891  -0.92650
   D56        1.11339   0.00028   0.02993  -0.00362   0.02636   1.13975
   D57        1.20185  -0.00012   0.05151   0.00305   0.05477   1.25663
   D58       -2.97005  -0.00059   0.04287  -0.01841   0.02422  -2.94583
   D59       -0.88125  -0.00075   0.03133  -0.02967   0.00167  -0.87959
   D60       -1.36331   0.00076  -0.10544   0.08059  -0.02506  -1.38837
   D61        1.71603   0.00045  -0.08810   0.08052  -0.00854   1.70749
   D62        2.79279   0.00096  -0.08779   0.10150   0.01408   2.80687
   D63       -0.41105   0.00065  -0.07045   0.10143   0.03060  -0.38045
   D64        0.71610   0.00121  -0.09725   0.11232   0.01568   0.73179
   D65       -2.48774   0.00089  -0.07990   0.11225   0.03220  -2.45554
   D66        2.92905   0.00104  -0.01791   0.07871   0.05998   2.98903
   D67       -0.15022   0.00151  -0.03538   0.07990   0.04422  -0.10600
   D68       -2.96096  -0.00121  -0.01247  -0.07258  -0.08511  -3.04607
   D69        0.11655  -0.00177   0.00546  -0.07407  -0.06910   0.04745
   D70       -0.10040   0.00000   0.10435  -0.08931   0.01663  -0.08378
   D71        0.14115   0.00167   0.03162   0.05893   0.08878   0.22993
   D72       -0.63736  -0.00050  -0.26114  -0.03878  -0.29993  -0.93728
   D73        1.48548  -0.00079  -0.24785  -0.04829  -0.29615   1.18933
   D74       -2.77944  -0.00045  -0.25339  -0.03801  -0.29138  -3.07082
   D75       -2.72257  -0.00060  -0.25993  -0.04110  -0.30103  -3.02360
   D76       -0.59973  -0.00090  -0.24664  -0.05061  -0.29725  -0.89698
   D77        1.41854  -0.00056  -0.25218  -0.04033  -0.29249   1.12605
   D78        1.47300  -0.00073  -0.26224  -0.04469  -0.30691   1.16609
   D79       -2.68735  -0.00102  -0.24895  -0.05420  -0.30314  -2.99048
   D80       -0.66908  -0.00068  -0.25449  -0.04391  -0.29837  -0.96745
   D81        1.43989   0.00028  -0.06803   0.07741   0.00965   1.44953
   D82       -1.55847  -0.00017  -0.06855   0.03572  -0.03278  -1.59126
   D83       -0.69265   0.00080  -0.07193   0.08917   0.01729  -0.67536
   D84        2.59218   0.00035  -0.07246   0.04748  -0.02514   2.56704
   D85       -2.70594   0.00023  -0.07634   0.07764   0.00148  -2.70446
   D86        0.57889  -0.00022  -0.07687   0.03595  -0.04095   0.53794
   D87       -3.00176  -0.00067  -0.01146  -0.03819  -0.04982  -3.05158
   D88        0.19502  -0.00042   0.00528  -0.03236  -0.02692   0.16810
   D89        0.01576  -0.00021  -0.01099  -0.00147  -0.01265   0.00311
   D90       -3.07065   0.00003   0.00575   0.00435   0.01025  -3.06040
   D91        3.02184   0.00047   0.00755   0.03288   0.04065   3.06249
   D92       -0.15588   0.00038  -0.00044   0.03524   0.03494  -0.12095
   D93       -0.00851   0.00018   0.00684   0.00066   0.00758  -0.00093
   D94        3.09695   0.00009  -0.00115   0.00303   0.00187   3.09882
   D95       -0.01748   0.00017   0.01132   0.00179   0.01329  -0.00419
   D96        2.79326   0.00032   0.00543   0.03530   0.04110   2.83436
   D97        3.07238  -0.00001  -0.00447  -0.00295  -0.00735   3.06503
   D98       -0.40006   0.00014  -0.01036   0.03056   0.02046  -0.37960
   D99       -0.00221  -0.00007   0.00007   0.00048   0.00053  -0.00168
   D100       3.11261  -0.00003  -0.00807   0.00591  -0.00226   3.11035
   D101      -3.10758   0.00003   0.00814  -0.00175   0.00649  -3.10109
   D102       0.00724   0.00007   0.00000   0.00368   0.00370   0.01094
   D103       0.01190  -0.00006  -0.00688  -0.00138  -0.00835   0.00355
   D104      -2.76558  -0.00064  -0.00071  -0.04277  -0.04362  -2.80920
   D105      -3.10227  -0.00011   0.00142  -0.00698  -0.00557  -3.10785
   D106       0.40343  -0.00069   0.00760  -0.04837  -0.04084   0.36258
   D107      -1.04989   0.00059   0.04046   0.02099   0.06157  -0.98832
   D108      -2.84682  -0.00095   0.03446  -0.02208   0.01218  -2.83465
   D109       0.75277   0.00062   0.03287   0.01263   0.04519   0.79795
   D110       1.68284   0.00091   0.03314   0.06398   0.09746   1.78030
   D111      -0.11409  -0.00063   0.02713   0.02091   0.04806  -0.06603
   D112      -2.79769   0.00095   0.02554   0.05562   0.08107  -2.71661
   D113      -0.39568  -0.00089  -0.18547  -0.08551  -0.27094  -0.66662
   D114      -2.52500  -0.00046  -0.18027  -0.07101  -0.25128  -2.77629
   D115       1.74794  -0.00102  -0.18153  -0.08723  -0.26876   1.47918
   D116       1.71730  -0.00083  -0.18318  -0.08436  -0.26752   1.44978
   D117      -0.41202  -0.00040  -0.17797  -0.06987  -0.24786  -0.65988
   D118      -2.42227  -0.00096  -0.17923  -0.08608  -0.26533  -2.68760
   D119      -2.48095  -0.00081  -0.18160  -0.08301  -0.26460  -2.74556
   D120       1.67291  -0.00038  -0.17640  -0.06852  -0.24494   1.42796
   D121      -0.33733  -0.00093  -0.17766  -0.08473  -0.26242  -0.59975
   D122      -0.31871   0.00036   0.04689   0.01818   0.06510  -0.25361
   D123       2.83708   0.00037   0.04784   0.02566   0.07353   2.91061
   D124       1.81434  -0.00028   0.04043   0.00220   0.04263   1.85697
   D125      -1.31305  -0.00027   0.04138   0.00967   0.05106  -1.26200
   D126      -2.47083   0.00064   0.04257   0.02244   0.06508  -2.40575
   D127       0.68496   0.00065   0.04353   0.02991   0.07351   0.75847
   D128      -3.14079   0.00038   0.01086   0.01164   0.02244  -3.11835
   D129       0.01931  -0.00002   0.00241   0.00049   0.00292   0.02224
   D130      -0.01150   0.00038   0.01005   0.00526   0.01533   0.00383
   D131      -3.13458  -0.00002   0.00159  -0.00589  -0.00419  -3.13877
   D132      -3.14123  -0.00041  -0.00877  -0.01218  -0.02103   3.12093
   D133      -0.01411  -0.00009  -0.00366  -0.00364  -0.00739  -0.02149
   D134       0.01127  -0.00039  -0.00802  -0.00635  -0.01437  -0.00310
   D135       3.13839  -0.00008  -0.00290   0.00219  -0.00073   3.13766
   D136       0.00765  -0.00023  -0.00854  -0.00229  -0.01086  -0.00321
   D137      -3.11653  -0.00016  -0.01409   0.01213  -0.00210  -3.11864
   D138       3.13242   0.00012  -0.00091   0.00766   0.00688   3.13931
   D139       0.00824   0.00019  -0.00646   0.02208   0.01564   0.02388
   D140      -0.00697   0.00026   0.00300   0.00519   0.00819   0.00122
   D141       3.12683   0.00026   0.00541   0.00699   0.01244   3.13927
   D142      -3.13415  -0.00005  -0.00207  -0.00326  -0.00539  -3.13954
   D143      -0.00035  -0.00005   0.00034  -0.00145  -0.00114  -0.00149
   D144      -0.00034  -0.00002   0.00331  -0.00181   0.00153   0.00119
   D145       3.12442  -0.00011   0.00875  -0.01603  -0.00727   3.11715
   D146      -3.13393  -0.00002   0.00083  -0.00372  -0.00287  -3.13680
   D147      -0.00917  -0.00011   0.00628  -0.01794  -0.01167  -0.02084
   D148      -1.18972   0.00026  -0.02490   0.00959  -0.01580  -1.20552
   D149       1.14483  -0.00054  -0.02615  -0.01527  -0.04099   1.10384
   D150      -3.13980  -0.00007  -0.02879  -0.03122  -0.05970   3.08369
   D151       1.97221   0.00036  -0.03142   0.02660  -0.00536   1.96686
   D152      -1.97642  -0.00044  -0.03267   0.00174  -0.03055  -2.00697
   D153       0.02214   0.00003  -0.03531  -0.01420  -0.04926  -0.02712
   D154      -0.24834  -0.00076  -0.01396  -0.04074  -0.05435  -0.30269
   D155       2.14582   0.00063  -0.00492  -0.02446  -0.03073   2.11509
   D156       0.29397  -0.00031  -0.06933   0.07178   0.00426   0.29823
   D157      -2.06073   0.00125  -0.03955   0.06910   0.02998  -2.03075
   D158      -0.08916  -0.00107   0.00479  -0.06048  -0.05580  -0.14496
   D159      -2.42509  -0.00012   0.00809  -0.02648  -0.01839  -2.44349
   D160       1.86090  -0.00026   0.01173  -0.01206  -0.00032   1.86059
   D161       2.06859   0.00016  -0.00387  -0.01586  -0.02061   2.04798
   D162      -0.26735   0.00112  -0.00056   0.01815   0.01680  -0.25055
   D163      -2.26454   0.00097   0.00308   0.03256   0.03488  -2.22966
         Item               Value     Threshold  Converged?
 Maximum Force            0.009678     0.000450     NO 
 RMS     Force            0.001061     0.000300     NO 
 Maximum Displacement     0.714369     0.001800     NO 
 RMS     Displacement     0.139482     0.001200     NO 
 Predicted change in Energy=-6.880847D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.726351   -3.094368    2.929520
      2          6           0       -2.209020   -3.945019    1.736926
      3          6           0       -1.081240   -3.281267    0.997068
      4          6           0       -1.084513   -2.255154    0.066574
      5          7           0        0.277953   -3.568223    1.216791
      6          6           0        1.043970   -2.723986    0.452726
      7          7           0        0.240262   -1.900055   -0.244148
      8          6           0       -4.382775   -0.198457    1.092975
      9          6           0       -5.124338    0.761150    0.154180
     10          6           0       -5.065138    0.368208   -1.352754
     11          6           0       -3.642143    0.079720   -1.799268
     12          8           0       -2.867447    1.121704   -2.065328
     13          8           0       -3.209774   -1.128682   -1.860364
     14          6           0       -1.648507    3.818169    2.926054
     15          6           0       -1.339479    4.351148    1.505821
     16          6           0       -0.413767    3.460525    0.720578
     17          6           0       -0.656675    2.319546   -0.032409
     18          7           0        0.985439    3.603697    0.718094
     19          6           0        1.538373    2.580777   -0.010133
     20          7           0        0.562090    1.779840   -0.478104
     21          6           0        5.747594    0.189708    2.198188
     22          6           0        6.043464   -0.307850    0.763356
     23          6           0        4.822498   -0.304959   -0.112202
     24          6           0        3.473473   -0.195979    0.196030
     25          7           0        4.859178   -0.449586   -1.509117
     26          6           0        3.576937   -0.429914   -1.998990
     27          7           0        2.713168   -0.277596   -0.982243
     28          1           0       -3.551067   -3.613709    3.430423
     29          1           0       -3.093670   -2.123591    2.583421
     30          1           0       -1.935461   -2.917560    3.671094
     31          1           0       -3.034641   -4.114273    1.034094
     32          1           0       -1.890274   -4.937057    2.092512
     33          1           0       -1.935636   -1.784531   -0.395930
     34          1           0        0.627888   -4.297618    1.827003
     35          1           0        2.120153   -2.740438    0.419908
     36          1           0       -4.740640   -1.223570    0.958777
     37          1           0       -4.535214    0.098474    2.138731
     38          1           0       -3.307700   -0.194326    0.889865
     39          1           0       -6.182227    0.821324    0.452256
     40          1           0       -4.701510    1.770801    0.275529
     41          1           0       -5.660070   -0.537915   -1.505047
     42          1           0       -5.498888    1.177015   -1.948899
     43          1           0       -2.020685    2.791368    2.875646
     44          1           0       -2.414309    4.436386    3.404719
     45          1           0       -0.758021    3.831103    3.561373
     46          1           0       -2.281109    4.466854    0.955187
     47          1           0       -0.898988    5.356790    1.587977
     48          1           0       -1.608752    1.904797   -0.328100
     49          1           0        1.494719    4.364458    1.152726
     50          1           0        2.593129    2.467740   -0.194417
     51          1           0        5.030391    1.019100    2.196152
     52          1           0        5.345160   -0.608720    2.830477
     53          1           0        6.663762    0.554151    2.671394
     54          1           0        6.442069   -1.334157    0.815477
     55          1           0        6.832922    0.304313    0.301135
     56          1           0        3.013476   -0.068638    1.161571
     57          1           0        5.700444   -0.551499   -2.066207
     58          1           0        3.319493   -0.520432   -3.042853
     59          8           0       -0.845196   -0.101150   -2.264172
     60          1           0       -1.423086   -0.901393   -2.278852
     61          1           0       -1.693728    0.715335   -2.240878
     62         29           0        0.712434   -0.145313   -1.152473
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1685846      0.1015501      0.0840468
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3258.5788222557 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20492 LenP2D=   77752.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.46D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999800    0.018101    0.004091    0.007428 Ang=   2.29 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.95905032     A.U. after   20 cycles
            NFock= 20  Conv=0.22D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20492 LenP2D=   77752.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000519556   -0.001735105   -0.000579428
      3        6           0.003316944   -0.000249730   -0.001727621
      4        6           0.001690650    0.000422334    0.003866610
      5        7          -0.000483495    0.000984224   -0.000685757
      6        6          -0.001902987   -0.000582014    0.001554762
      7        7           0.000199144   -0.001481213    0.000053507
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000176788    0.007505363   -0.003235970
     10        6          -0.002127714   -0.001878847    0.003764856
     11        6          -0.007668848   -0.002700002   -0.001500626
     12        8           0.003159690    0.007525696    0.001647482
     13        8          -0.002206763    0.001353194    0.000755695
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001643540    0.003646991   -0.003319740
     16        6           0.000307082   -0.003488210    0.000991147
     17        6          -0.000144167    0.002775571   -0.001628378
     18        7          -0.001739576   -0.001055016   -0.000969944
     19        6          -0.002256310    0.001117670   -0.001636236
     20        7           0.001364043    0.001194958    0.003907313
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.001616749   -0.002163050    0.000132618
     23        6          -0.003789274   -0.000034072   -0.001160158
     24        6           0.001180043   -0.001286712   -0.001381399
     25        7          -0.000190591   -0.000679301    0.000560967
     26        6           0.000811641    0.000226753    0.001487479
     27        7           0.001817559    0.000086908    0.000130003
     28        1          -0.000333962   -0.000030668    0.000355646
     29        1           0.000151319   -0.000423165    0.000019042
     30        1          -0.000334855   -0.000376209   -0.000362347
     31        1           0.000601068   -0.000106836    0.000603104
     32        1          -0.000743071    0.001193471   -0.000299991
     33        1          -0.001281278    0.000233283   -0.001050553
     34        1           0.000263653    0.000350938   -0.000438452
     35        1           0.000103610    0.000174911    0.000179887
     36        1          -0.001068115   -0.002130640    0.001438010
     37        1          -0.000120457   -0.000949888    0.000543175
     38        1           0.002523352   -0.000158608    0.000642327
     39        1           0.001386821   -0.000198621   -0.001398068
     40        1          -0.001431173   -0.000362790   -0.000924200
     41        1           0.000504950   -0.001194623   -0.000988381
     42        1           0.001691285    0.000283568   -0.001315527
     43        1          -0.001198019   -0.001567599    0.001003184
     44        1          -0.000418347    0.001026608    0.000258308
     45        1           0.001677448   -0.000502853    0.001564176
     46        1           0.001314530   -0.000964541   -0.000644879
     47        1          -0.001394416   -0.000357283   -0.000930221
     48        1           0.000657895    0.000029185    0.000615719
     49        1          -0.000112256   -0.000681432   -0.000048292
     50        1           0.000010544   -0.000022248    0.000424732
     51        1           0.000822688    0.000664776   -0.000333737
     52        1          -0.001292934   -0.000557269   -0.000310416
     53        1           0.001032446   -0.000988648    0.000834571
     54        1           0.001317463    0.001542602   -0.000529825
     55        1          -0.001613121    0.000740402    0.000595180
     56        1          -0.000340612   -0.000022131   -0.000095490
     57        1          -0.000637520    0.000065898   -0.000052293
     58        1           0.000189805    0.000066187    0.000121968
     59        8           0.019409657    0.007132120    0.004353159
     60        1          -0.004186677   -0.007271808   -0.002134708
     61        1          -0.007061401   -0.002992462   -0.001692337
     62       29          -0.005326708    0.000005812   -0.003439756
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019409657 RMS     0.002423418

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009739660 RMS     0.001265569
 Search for a local minimum.
 Step number  15 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   14   15
 DE= -4.93D-03 DEPred=-6.88D-03 R= 7.16D-01
 TightC=F SS=  1.41D+00  RLast= 1.50D+00 DXNew= 5.0454D+00 4.5003D+00
 Trust test= 7.16D-01 RLast= 1.50D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00042   0.00280   0.00305   0.00330   0.00397
     Eigenvalues ---    0.00434   0.00571   0.00708   0.00856   0.00899
     Eigenvalues ---    0.01124   0.01619   0.01631   0.01672   0.01747
     Eigenvalues ---    0.01762   0.01889   0.02144   0.02207   0.02245
     Eigenvalues ---    0.02300   0.02319   0.02330   0.02358   0.02369
     Eigenvalues ---    0.02379   0.02431   0.02497   0.02546   0.02568
     Eigenvalues ---    0.02608   0.02706   0.02725   0.02732   0.02936
     Eigenvalues ---    0.03338   0.03852   0.03940   0.04054   0.04127
     Eigenvalues ---    0.04211   0.04599   0.04638   0.04831   0.05042
     Eigenvalues ---    0.05318   0.05361   0.05399   0.05434   0.05452
     Eigenvalues ---    0.05479   0.05517   0.05556   0.05581   0.05599
     Eigenvalues ---    0.05611   0.05617   0.06947   0.07895   0.08659
     Eigenvalues ---    0.09028   0.09433   0.09458   0.09547   0.10295
     Eigenvalues ---    0.10891   0.11362   0.12416   0.12596   0.12747
     Eigenvalues ---    0.12869   0.12921   0.13012   0.14074   0.14816
     Eigenvalues ---    0.15767   0.15852   0.15894   0.15937   0.15978
     Eigenvalues ---    0.15983   0.15991   0.15994   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16005   0.16009   0.16021   0.16028
     Eigenvalues ---    0.16166   0.16242   0.16847   0.19361   0.21062
     Eigenvalues ---    0.21940   0.22131   0.22373   0.22623   0.22705
     Eigenvalues ---    0.22759   0.22843   0.22960   0.23213   0.23456
     Eigenvalues ---    0.24134   0.24382   0.24788   0.24891   0.25074
     Eigenvalues ---    0.27314   0.28147   0.28806   0.29089   0.29537
     Eigenvalues ---    0.30314   0.30420   0.32194   0.32715   0.32758
     Eigenvalues ---    0.34948   0.37082   0.37195   0.37218   0.37222
     Eigenvalues ---    0.37229   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37232   0.37236   0.37238   0.37245
     Eigenvalues ---    0.37272   0.37323   0.37726   0.41368   0.43039
     Eigenvalues ---    0.43486   0.43877   0.46909   0.47001   0.47544
     Eigenvalues ---    0.47688   0.47689   0.47930   0.50470   0.50623
     Eigenvalues ---    0.51008   0.57598   0.58425   0.58617   0.59692
     Eigenvalues ---    0.59860   0.59908   0.72137   0.766931000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.43954420D-03 EMin= 4.16885397D-04
 Quartic linear search produced a step of -0.01103.
 Iteration  1 RMS(Cart)=  0.03804724 RMS(Int)=  0.00128247
 Iteration  2 RMS(Cart)=  0.00138435 RMS(Int)=  0.00006479
 Iteration  3 RMS(Cart)=  0.00000115 RMS(Int)=  0.00006478
 Iteration  4 RMS(Cart)=  0.00000149 RMS(Int)=  0.00006479
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006479
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042   0.00011   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066  -0.00103   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21175  -0.00007   0.00000   0.00000   0.00000   6.21175
    X8       -8.44796  -0.00118   0.00000   0.00000   0.00000  -8.44796
    Y8        1.27809   0.00260   0.00000   0.00000   0.00000   1.27809
    Z8        1.69547  -0.00229   0.00000   0.00000   0.00000   1.69547
   X14       -2.73342  -0.00017   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96344   0.00130   0.00000   0.00000   0.00000   8.96344
   Z14        3.83787  -0.00044   0.00000   0.00000   0.00000   3.83787
   X21       10.66066   0.00027   0.00000   0.00000   0.00000  10.66066
   Y21        0.91711  -0.00172   0.00000   0.00000   0.00000   0.91711
   Z21        4.16703   0.00038   0.00000   0.00000   0.00000   4.16703
    R1        2.93579   0.00038   0.00002   0.00147   0.00144   2.93723
    R2        2.07076   0.00046   0.00001   0.00081   0.00085   2.07161
    R3        2.06760  -0.00040  -0.00003  -0.00049  -0.00054   2.06707
    R4        2.07586  -0.00056  -0.00004  -0.00081  -0.00083   2.07503
    R5        2.84078   0.00104   0.00003   0.00130   0.00130   2.84208
    R6        2.07377  -0.00081  -0.00004  -0.00130  -0.00135   2.07242
    R7        2.08057  -0.00131  -0.00005  -0.00210  -0.00215   2.07842
    R8        2.61762  -0.00170  -0.00005  -0.00122  -0.00131   2.61631
    R9        2.65776  -0.00149  -0.00009  -0.00222  -0.00230   2.65545
   R10        2.65752  -0.00094   0.00002  -0.00114  -0.00114   2.65637
   R11        2.03513   0.00160   0.00005   0.00320   0.00325   2.03838
   R12        2.59334  -0.00162  -0.00005  -0.00136  -0.00139   2.59195
   R13        1.91491  -0.00047  -0.00002  -0.00053  -0.00056   1.91435
   R14        2.54268   0.00001  -0.00006  -0.00010  -0.00016   2.54252
   R15        2.03487   0.00009  -0.00001   0.00013   0.00012   2.03499
   R16        3.83904   0.00117   0.00062   0.00852   0.00911   3.84815
   R17        2.89819   0.00778   0.00033   0.01331   0.01374   2.91193
   R18        2.06745   0.00244   0.00015   0.00402   0.00416   2.07161
   R19        2.07441   0.00006   0.00002   0.00031   0.00029   2.07470
   R20        2.06755   0.00240   0.00020   0.00386   0.00405   2.07161
   R21        2.94504  -0.00019   0.00000   0.00167   0.00171   2.94675
   R22        2.08007  -0.00168  -0.00006  -0.00256  -0.00262   2.07745
   R23        2.08119  -0.00093  -0.00005  -0.00096  -0.00101   2.08018
   R24        2.87059  -0.00285  -0.00023  -0.00605  -0.00629   2.86430
   R25        2.06853   0.00064   0.00000   0.00107   0.00106   2.06960
   R26        2.06810   0.00053   0.00010   0.00017   0.00027   2.06837
   R27        2.50463   0.00482  -0.00001   0.00523   0.00523   2.50986
   R28        2.42807   0.00022   0.00032  -0.00100  -0.00068   2.42738
   R29        2.37051   0.00155   0.00152   0.05271   0.05423   2.42474
   R30        3.49423   0.00390  -0.00091   0.12283   0.12191   3.61614
   R31        2.92549   0.00343   0.00035   0.00638   0.00668   2.93217
   R32        2.06610   0.00203   0.00013   0.00318   0.00332   2.06942
   R33        2.06816   0.00106   0.00007   0.00189   0.00195   2.07012
   R34        2.06730   0.00225   0.00014   0.00379   0.00395   2.07125
   R35        2.84513  -0.00167  -0.00006  -0.00224  -0.00230   2.84283
   R36        2.07290  -0.00083  -0.00003  -0.00121  -0.00124   2.07165
   R37        2.08050  -0.00089  -0.00005  -0.00127  -0.00132   2.07918
   R38        2.62381  -0.00307  -0.00011  -0.00283  -0.00294   2.62087
   R39        2.65793  -0.00247  -0.00009  -0.00318  -0.00328   2.65465
   R40        2.65593  -0.00061   0.00002  -0.00104  -0.00101   2.65493
   R41        2.04047  -0.00074  -0.00004  -0.00187  -0.00191   2.03856
   R42        2.59273  -0.00247  -0.00007  -0.00154  -0.00160   2.59112
   R43        1.91509  -0.00061  -0.00003  -0.00067  -0.00070   1.91439
   R44        2.54491  -0.00245  -0.00012  -0.00250  -0.00261   2.54230
   R45        2.03464  -0.00004   0.00000   0.00014   0.00014   2.03478
   R46        3.86521  -0.00015   0.00010   0.00751   0.00762   3.87283
   R47        2.92379   0.00021   0.00012  -0.00005   0.00008   2.92388
   R48        2.07205   0.00009  -0.00002   0.00043   0.00041   2.07246
   R49        2.06943   0.00067   0.00001   0.00140   0.00139   2.07082
   R50        2.06673   0.00087   0.00004   0.00152   0.00157   2.06830
   R51        2.83923   0.00134   0.00002   0.00344   0.00344   2.84267
   R52        2.08291  -0.00118  -0.00006  -0.00182  -0.00188   2.08103
   R53        2.08010  -0.00123  -0.00005  -0.00201  -0.00206   2.07804
   R54        2.62308  -0.00167  -0.00009  -0.00123  -0.00135   2.62173
   R55        2.65480  -0.00111  -0.00003  -0.00134  -0.00136   2.65344
   R56        2.65441  -0.00164  -0.00006  -0.00167  -0.00175   2.65266
   R57        2.03537   0.00006   0.00000   0.00006   0.00006   2.03543
   R58        2.59416  -0.00159  -0.00004  -0.00080  -0.00083   2.59334
   R59        1.91643  -0.00052  -0.00003  -0.00063  -0.00065   1.91578
   R60        2.53750  -0.00085  -0.00005  -0.00085  -0.00090   2.53660
   R61        2.03891  -0.00017  -0.00001  -0.00027  -0.00027   2.03863
   R62        3.80273   0.00067   0.00042   0.00566   0.00607   3.80879
   R63        1.86553   0.00974   0.00042   0.01502   0.01542   1.88096
   R64        2.22571   0.00508  -0.00089   0.01800   0.01711   2.24281
   R65        3.61725  -0.00471  -0.00036  -0.00742  -0.00783   3.60942
    A1        1.91986   0.00032   0.00005   0.00084   0.00089   1.92075
    A2        1.93348  -0.00026  -0.00002  -0.00094  -0.00093   1.93255
    A3        1.94616  -0.00031  -0.00007  -0.00104  -0.00110   1.94506
    A4        1.88855   0.00003   0.00000   0.00035   0.00035   1.88890
    A5        1.88553  -0.00004  -0.00001  -0.00017  -0.00020   1.88532
    A6        1.88856   0.00027   0.00005   0.00101   0.00106   1.88962
    A7        1.96694  -0.00002   0.00002  -0.00336  -0.00338   1.96356
    A8        1.90241  -0.00011   0.00006  -0.00044  -0.00039   1.90202
    A9        1.91968  -0.00020  -0.00006  -0.00062  -0.00064   1.91903
   A10        1.89369  -0.00002   0.00008   0.00065   0.00073   1.89443
   A11        1.91729   0.00045   0.00002   0.00304   0.00307   1.92036
   A12        1.86052  -0.00010  -0.00013   0.00096   0.00083   1.86135
   A13        2.28619  -0.00176   0.00006  -0.00253  -0.00253   2.28367
   A14        2.16282   0.00137  -0.00007   0.00129   0.00127   2.16409
   A15        1.83213   0.00039   0.00002   0.00088   0.00089   1.83302
   A16        1.91054   0.00027  -0.00001   0.00068   0.00067   1.91121
   A17        2.23201  -0.00026   0.00005  -0.00137  -0.00132   2.23069
   A18        2.14036  -0.00003  -0.00004   0.00062   0.00058   2.14094
   A19        1.90386  -0.00021   0.00000  -0.00118  -0.00119   1.90267
   A20        2.18301   0.00050   0.00006   0.00188   0.00195   2.18495
   A21        2.19608  -0.00030  -0.00006  -0.00071  -0.00076   2.19531
   A22        1.90885   0.00038   0.00003   0.00173   0.00174   1.91059
   A23        2.17175  -0.00022  -0.00006  -0.00099  -0.00104   2.17071
   A24        2.20253  -0.00016   0.00003  -0.00071  -0.00067   2.20185
   A25        1.86882  -0.00080  -0.00003  -0.00181  -0.00184   1.86698
   A26        2.13630   0.00062  -0.00010   0.00702   0.00683   2.14313
   A27        2.24165   0.00016   0.00007  -0.00748  -0.00734   2.23431
   A28        1.93160   0.00097   0.00000   0.00553   0.00549   1.93709
   A29        1.92490   0.00066   0.00009  -0.00080  -0.00072   1.92418
   A30        1.93812   0.00099   0.00011   0.00330   0.00337   1.94149
   A31        1.90169  -0.00138  -0.00012  -0.00584  -0.00593   1.89575
   A32        1.87778  -0.00048   0.00004   0.00008   0.00011   1.87788
   A33        1.88839  -0.00087  -0.00012  -0.00259  -0.00268   1.88572
   A34        1.99958  -0.00155  -0.00012  -0.00045  -0.00056   1.99902
   A35        1.91044   0.00069   0.00011  -0.00229  -0.00224   1.90820
   A36        1.89709   0.00172   0.00033   0.01146   0.01175   1.90883
   A37        1.88824  -0.00035  -0.00009  -0.01080  -0.01093   1.87731
   A38        1.89981   0.00001  -0.00008   0.00281   0.00268   1.90249
   A39        1.86401  -0.00048  -0.00016  -0.00082  -0.00096   1.86305
   A40        1.94733  -0.00201  -0.00032  -0.00444  -0.00482   1.94250
   A41        1.89927   0.00176   0.00039   0.01169   0.01206   1.91134
   A42        1.90215   0.00131  -0.00005  -0.00063  -0.00078   1.90138
   A43        1.88707   0.00016   0.00023   0.00130   0.00155   1.88862
   A44        1.92998  -0.00110  -0.00029  -0.01445  -0.01477   1.91521
   A45        1.89714  -0.00005   0.00004   0.00732   0.00732   1.90446
   A46        2.04569  -0.00048   0.00016  -0.00061  -0.00065   2.04503
   A47        2.10344   0.00086   0.00007   0.00126   0.00109   2.10453
   A48        2.13311  -0.00043  -0.00024  -0.00235  -0.00290   2.13020
   A49        1.89686  -0.00124  -0.00029   0.00962   0.00916   1.90601
   A50        1.79293   0.00230   0.00013   0.00158   0.00166   1.79459
   A51        1.92728   0.00116   0.00010   0.00359   0.00370   1.93099
   A52        1.92457  -0.00055  -0.00002  -0.00300  -0.00300   1.92158
   A53        1.94574   0.00039   0.00000   0.00165   0.00166   1.94740
   A54        1.88859  -0.00031  -0.00005  -0.00029  -0.00035   1.88825
   A55        1.89122  -0.00073   0.00000  -0.00206  -0.00208   1.88914
   A56        1.88483  -0.00002  -0.00004  -0.00001  -0.00006   1.88477
   A57        1.97965  -0.00260  -0.00018  -0.00785  -0.00800   1.97165
   A58        1.90231   0.00176   0.00018   0.00407   0.00420   1.90651
   A59        1.90274   0.00106   0.00010   0.00585   0.00595   1.90869
   A60        1.90540  -0.00036  -0.00004  -0.00544  -0.00549   1.89991
   A61        1.91055   0.00098   0.00011   0.00349   0.00361   1.91416
   A62        1.85935  -0.00073  -0.00018   0.00038   0.00019   1.85953
   A63        2.29347   0.00051  -0.00001   0.00084   0.00082   2.29429
   A64        2.15600  -0.00092  -0.00007  -0.00102  -0.00110   2.15490
   A65        1.83043   0.00044   0.00004   0.00089   0.00092   1.83135
   A66        1.91328  -0.00056  -0.00006  -0.00067  -0.00071   1.91257
   A67        2.23752   0.00030  -0.00005  -0.00236  -0.00244   2.23508
   A68        2.12972   0.00027   0.00013   0.00348   0.00359   2.13331
   A69        1.90282   0.00023   0.00000  -0.00023  -0.00023   1.90259
   A70        2.18411   0.00014   0.00005   0.00087   0.00092   2.18503
   A71        2.19542  -0.00037  -0.00004  -0.00063  -0.00066   2.19475
   A72        1.91314  -0.00014  -0.00001  -0.00008  -0.00007   1.91307
   A73        2.16992  -0.00008  -0.00002  -0.00008  -0.00011   2.16982
   A74        2.19970   0.00022   0.00003   0.00024   0.00025   2.19995
   A75        1.86509   0.00002   0.00003   0.00006   0.00003   1.86512
   A76        2.12908  -0.00021  -0.00018   0.00125   0.00099   2.13006
   A77        2.24089   0.00046   0.00004   0.00515   0.00512   2.24601
   A78        1.94616   0.00007   0.00008  -0.00018  -0.00011   1.94605
   A79        1.95116  -0.00083  -0.00006  -0.00325  -0.00331   1.94785
   A80        1.92647  -0.00025   0.00004  -0.00159  -0.00157   1.92490
   A81        1.88830   0.00039  -0.00004   0.00224   0.00222   1.89052
   A82        1.87201   0.00028  -0.00001   0.00246   0.00244   1.87446
   A83        1.87652   0.00040  -0.00001   0.00064   0.00062   1.87714
   A84        1.96536   0.00001   0.00016  -0.00030  -0.00016   1.96520
   A85        1.90153   0.00030   0.00009   0.00051   0.00059   1.90212
   A86        1.92594  -0.00072  -0.00004  -0.00507  -0.00509   1.92085
   A87        1.89994   0.00013   0.00003   0.00281   0.00285   1.90278
   A88        1.91458   0.00034  -0.00009   0.00095   0.00086   1.91545
   A89        1.85284  -0.00004  -0.00018   0.00131   0.00112   1.85396
   A90        2.29232   0.00038   0.00014   0.00078   0.00088   2.29320
   A91        2.16282  -0.00066  -0.00016  -0.00089  -0.00101   2.16181
   A92        1.82788   0.00028   0.00002   0.00014   0.00016   1.82804
   A93        1.91263   0.00004  -0.00001   0.00088   0.00088   1.91351
   A94        2.24390   0.00033   0.00010   0.00025   0.00035   2.24424
   A95        2.12666  -0.00038  -0.00010  -0.00112  -0.00122   2.12543
   A96        1.90601  -0.00038  -0.00003  -0.00096  -0.00099   1.90502
   A97        2.18735   0.00055   0.00006   0.00168   0.00174   2.18909
   A98        2.18983  -0.00018  -0.00003  -0.00072  -0.00075   2.18908
   A99        1.90950   0.00023   0.00000   0.00119   0.00117   1.91068
   A100       2.17355  -0.00026  -0.00006  -0.00099  -0.00104   2.17251
   A101       2.20012   0.00004   0.00006  -0.00020  -0.00014   2.19999
   A102       1.86875  -0.00018   0.00001  -0.00124  -0.00122   1.86753
   A103       2.22094  -0.00006   0.00009  -0.00001   0.00002   2.22096
   A104       2.19317   0.00024  -0.00010   0.00122   0.00118   2.19435
   A105       1.71177  -0.00324  -0.00073  -0.02301  -0.02361   1.68816
   A106       2.05588   0.00492   0.00081   0.00939   0.01017   2.06605
   A107       2.20279  -0.00146  -0.00014   0.00966   0.00930   2.21209
   A108       2.29416  -0.00157   0.00074  -0.00786  -0.00710   2.28707
   A109       2.69387   0.00418   0.00045   0.01954   0.01970   2.71356
   A110       2.27639   0.00049   0.00039  -0.00944  -0.00897   2.26741
   A111       1.70770  -0.00167  -0.00046  -0.00019  -0.00060   1.70710
   A112       1.66139   0.00232   0.00005   0.01470   0.01475   1.67614
   A113       1.67806   0.00170  -0.00004   0.00258   0.00245   1.68051
   A114       1.68097  -0.00231  -0.00001  -0.00405  -0.00412   1.67685
   A115       2.60548  -0.00036   0.00035  -0.01047  -0.01004   2.59544
    D1        3.13275  -0.00016  -0.00003   0.00016   0.00014   3.13289
    D2        1.02934  -0.00004  -0.00019   0.00182   0.00166   1.03100
    D3       -1.00461   0.00026  -0.00003   0.00127   0.00126  -1.00336
    D4        1.04557  -0.00024  -0.00005  -0.00021  -0.00027   1.04531
    D5       -1.05784  -0.00012  -0.00020   0.00145   0.00125  -1.05658
    D6       -3.09179   0.00018  -0.00005   0.00089   0.00085  -3.09094
    D7       -1.05892  -0.00020  -0.00005  -0.00016  -0.00024  -1.05916
    D8        3.12085  -0.00008  -0.00021   0.00150   0.00128   3.12213
    D9        1.08690   0.00022  -0.00005   0.00095   0.00088   1.08777
   D10       -1.36276   0.00037  -0.00010   0.01414   0.01407  -1.34869
   D11        1.69952   0.00036   0.00010   0.00714   0.00727   1.70679
   D12        0.74565   0.00020   0.00004   0.01188   0.01193   0.75757
   D13       -2.47526   0.00019   0.00024   0.00488   0.00512  -2.47013
   D14        2.77327   0.00031  -0.00006   0.01507   0.01503   2.78830
   D15       -0.44763   0.00030   0.00015   0.00807   0.00823  -0.43940
   D16        3.04510   0.00090   0.00028   0.00302   0.00332   3.04842
   D17       -0.12134  -0.00013   0.00041  -0.00038   0.00005  -0.12129
   D18       -0.02839   0.00085   0.00011   0.00898   0.00911  -0.01928
   D19        3.08836  -0.00017   0.00024   0.00559   0.00584   3.09420
   D20       -3.06571  -0.00054  -0.00020  -0.00088  -0.00107  -3.06678
   D21        0.09843  -0.00013  -0.00023  -0.00044  -0.00065   0.09778
   D22        0.01394  -0.00065  -0.00004  -0.00649  -0.00654   0.00740
   D23       -3.10510  -0.00024  -0.00007  -0.00605  -0.00612  -3.11123
   D24        0.03289  -0.00077  -0.00015  -0.00837  -0.00851   0.02438
   D25       -2.84405  -0.00068   0.00004   0.00110   0.00117  -2.84289
   D26       -3.08542   0.00019  -0.00026  -0.00516  -0.00541  -3.09083
   D27        0.32082   0.00028  -0.00007   0.00431   0.00427   0.32509
   D28        0.00621   0.00020  -0.00005   0.00152   0.00147   0.00768
   D29       -3.12406   0.00026  -0.00013  -0.00184  -0.00195  -3.12601
   D30        3.12505  -0.00020  -0.00002   0.00111   0.00109   3.12614
   D31       -0.00522  -0.00014  -0.00010  -0.00224  -0.00233  -0.00755
   D32       -0.02360   0.00034   0.00012   0.00411   0.00422  -0.01938
   D33        2.83216   0.00032  -0.00012  -0.00311  -0.00320   2.82896
   D34        3.10642   0.00028   0.00019   0.00754   0.00772   3.11413
   D35       -0.32100   0.00026  -0.00005   0.00032   0.00030  -0.32070
   D36        1.16805  -0.00022  -0.00004   0.00447   0.00439   1.17244
   D37        3.00118   0.00074  -0.00040   0.00431   0.00386   3.00504
   D38       -0.62705   0.00067  -0.00019  -0.00052  -0.00055  -0.62759
   D39       -1.64864   0.00002   0.00022   0.01443   0.01460  -1.63403
   D40        0.18450   0.00098  -0.00014   0.01427   0.01407   0.19857
   D41        2.83945   0.00091   0.00007   0.00944   0.00967   2.84912
   D42       -0.95829   0.00004   0.00287  -0.04005  -0.03717  -0.99545
   D43        1.16585  -0.00097   0.00275  -0.05617  -0.05341   1.11245
   D44       -3.08739  -0.00020   0.00281  -0.05198  -0.04918  -3.13657
   D45       -3.06392   0.00070   0.00297  -0.03582  -0.03284  -3.09676
   D46       -0.93978  -0.00031   0.00285  -0.05193  -0.04907  -0.98886
   D47        1.09016   0.00046   0.00291  -0.04775  -0.04485   1.04531
   D48        1.12604   0.00072   0.00299  -0.03418  -0.03119   1.09485
   D49       -3.03301  -0.00029   0.00287  -0.05030  -0.04743  -3.08044
   D50       -1.00307   0.00048   0.00293  -0.04611  -0.04321  -1.04627
   D51       -0.87099  -0.00138  -0.00089  -0.03539  -0.03626  -0.90725
   D52        1.20973  -0.00128  -0.00055  -0.02898  -0.02953   1.18020
   D53       -3.00721   0.00042  -0.00030  -0.01381  -0.01409  -3.02130
   D54       -3.00722  -0.00097  -0.00088  -0.02401  -0.02490  -3.03212
   D55       -0.92650  -0.00086  -0.00054  -0.01760  -0.01817  -0.94467
   D56        1.13975   0.00084  -0.00029  -0.00244  -0.00273   1.13702
   D57        1.25663  -0.00021  -0.00060  -0.01873  -0.01933   1.23730
   D58       -2.94583  -0.00011  -0.00027  -0.01232  -0.01260  -2.95843
   D59       -0.87959   0.00159  -0.00002   0.00284   0.00284  -0.87674
   D60       -1.38837   0.00110   0.00028   0.05077   0.05101  -1.33736
   D61        1.70749  -0.00003   0.00009   0.00980   0.00985   1.71734
   D62        2.80687   0.00003  -0.00016   0.03821   0.03805   2.84492
   D63       -0.38045  -0.00110  -0.00034  -0.00276  -0.00311  -0.38356
   D64        0.73179   0.00064  -0.00017   0.03692   0.03678   0.76857
   D65       -2.45554  -0.00049  -0.00036  -0.00406  -0.00438  -2.45992
   D66        2.98903  -0.00088  -0.00066  -0.02091  -0.02199   2.96704
   D67       -0.10600   0.00023  -0.00049   0.02071   0.01971  -0.08629
   D68       -3.04607   0.00100   0.00094   0.03811   0.03877  -3.00729
   D69        0.04745  -0.00019   0.00076  -0.00491  -0.00437   0.04308
   D70       -0.08378  -0.00199  -0.00018  -0.06992  -0.07037  -0.15415
   D71        0.22993  -0.00032  -0.00098  -0.00513  -0.00586   0.22407
   D72       -0.93728   0.00010   0.00331  -0.08005  -0.07673  -1.01401
   D73        1.18933  -0.00085   0.00327  -0.08936  -0.08610   1.10323
   D74       -3.07082  -0.00017   0.00321  -0.08346  -0.08023   3.13214
   D75       -3.02360   0.00009   0.00332  -0.08005  -0.07674  -3.10033
   D76       -0.89698  -0.00086   0.00328  -0.08937  -0.08610  -0.98308
   D77        1.12605  -0.00018   0.00323  -0.08346  -0.08024   1.04582
   D78        1.16609   0.00022   0.00338  -0.07912  -0.07574   1.09035
   D79       -2.99048  -0.00072   0.00334  -0.08844  -0.08511  -3.07559
   D80       -0.96745  -0.00004   0.00329  -0.08253  -0.07924  -1.04669
   D81        1.44953   0.00038  -0.00011   0.00336   0.00327   1.45280
   D82       -1.59126   0.00008   0.00036  -0.00748  -0.00711  -1.59837
   D83       -0.67536   0.00014  -0.00019   0.00740   0.00719  -0.66817
   D84        2.56704  -0.00016   0.00028  -0.00344  -0.00319   2.56384
   D85       -2.70446   0.00068  -0.00002   0.00806   0.00805  -2.69641
   D86        0.53794   0.00037   0.00045  -0.00278  -0.00233   0.53561
   D87       -3.05158   0.00005   0.00055  -0.00329  -0.00279  -3.05437
   D88        0.16810  -0.00016   0.00030  -0.00994  -0.00965   0.15845
   D89        0.00311   0.00025   0.00014   0.00597   0.00608   0.00919
   D90       -3.06040   0.00004  -0.00011  -0.00068  -0.00078  -3.06118
   D91        3.06249   0.00015  -0.00045   0.00634   0.00592   3.06841
   D92       -0.12095   0.00021  -0.00039   0.00684   0.00645  -0.11449
   D93       -0.00093  -0.00012  -0.00008  -0.00209  -0.00216  -0.00308
   D94        3.09882  -0.00006  -0.00002  -0.00160  -0.00162   3.09720
   D95       -0.00419  -0.00030  -0.00015  -0.00774  -0.00786  -0.01205
   D96        2.83436   0.00064  -0.00045   0.01287   0.01242   2.84678
   D97        3.06503  -0.00010   0.00008  -0.00186  -0.00177   3.06326
   D98       -0.37960   0.00084  -0.00023   0.01874   0.01850  -0.36109
   D99       -0.00168  -0.00007  -0.00001  -0.00270  -0.00272  -0.00440
   D100       3.11035   0.00005   0.00002   0.00009   0.00009   3.11043
   D101      -3.10109  -0.00015  -0.00007  -0.00324  -0.00331  -3.10440
   D102       0.01094  -0.00003  -0.00004  -0.00045  -0.00050   0.01044
   D103       0.00355   0.00023   0.00009   0.00632   0.00640   0.00996
   D104      -2.80920  -0.00063   0.00048  -0.01504  -0.01461  -2.82381
   D105      -3.10785   0.00011   0.00006   0.00348   0.00354  -3.10430
   D106       0.36258  -0.00075   0.00045  -0.01788  -0.01747   0.34511
   D107      -0.98832  -0.00104  -0.00068  -0.00100  -0.00168  -0.99000
   D108      -2.83465  -0.00050  -0.00013   0.00023   0.00007  -2.83458
   D109       0.79795   0.00016  -0.00050   0.01235   0.01176   0.80971
   D110       1.78030  -0.00001  -0.00107   0.02320   0.02217   1.80247
   D111      -0.06603   0.00054  -0.00053   0.02443   0.02391  -0.04211
   D112      -2.71661   0.00120  -0.00089   0.03655   0.03561  -2.68101
   D113      -0.66662  -0.00053   0.00299  -0.12458  -0.12162  -0.78824
   D114      -2.77629  -0.00090   0.00277  -0.12828  -0.12552  -2.90181
   D115       1.47918  -0.00061   0.00296  -0.12730  -0.12435   1.35483
   D116       1.44978  -0.00056   0.00295  -0.12411  -0.12117   1.32862
   D117      -0.65988  -0.00094   0.00273  -0.12781  -0.12507  -0.78495
   D118      -2.68760  -0.00065   0.00293  -0.12683  -0.12390  -2.81150
   D119      -2.74556  -0.00077   0.00292  -0.12650  -0.12358  -2.86914
   D120       1.42796  -0.00114   0.00270  -0.13020  -0.12748   1.30048
   D121      -0.59975  -0.00085   0.00289  -0.12922  -0.12631  -0.72606
   D122      -0.25361  -0.00024  -0.00072   0.02030   0.01960  -0.23401
   D123       2.91061  -0.00027  -0.00081   0.01879   0.01800   2.92862
   D124       1.85697   0.00023  -0.00047   0.02269   0.02221   1.87918
   D125      -1.26200   0.00021  -0.00056   0.02118   0.02062  -1.24138
   D126      -2.40575   0.00044  -0.00072   0.02636   0.02565  -2.38010
   D127       0.75847   0.00041  -0.00081   0.02485   0.02405   0.78252
   D128      -3.11835  -0.00056  -0.00025  -0.00294  -0.00317  -3.12152
   D129       0.02224  -0.00005  -0.00003  -0.00057  -0.00061   0.02163
   D130       0.00383  -0.00055  -0.00017  -0.00165  -0.00182   0.00201
   D131      -3.13877  -0.00003   0.00005   0.00071   0.00075  -3.13802
   D132       3.12093   0.00048   0.00023   0.00164   0.00185   3.12278
   D133      -0.02149   0.00013   0.00008   0.00084   0.00091  -0.02058
   D134      -0.00310   0.00045   0.00016   0.00045   0.00060  -0.00250
   D135       3.13766   0.00011   0.00001  -0.00035  -0.00034   3.13733
   D136      -0.00321   0.00046   0.00012   0.00229   0.00240  -0.00081
   D137      -3.11864   0.00048   0.00002   0.00322   0.00322  -3.11541
   D138       3.13931  -0.00002  -0.00008   0.00011   0.00004   3.13935
   D139       0.02388   0.00000  -0.00017   0.00104   0.00087   0.02475
   D140       0.00122  -0.00018  -0.00009   0.00097   0.00088   0.00210
   D141       3.13927  -0.00029  -0.00014  -0.00029  -0.00042   3.13886
   D142      -3.13954   0.00016   0.00006   0.00177   0.00182  -3.13772
   D143      -0.00149   0.00006   0.00001   0.00051   0.00052  -0.00096
   D144       0.00119  -0.00017  -0.00002  -0.00197  -0.00199  -0.00080
   D145       3.11715  -0.00019   0.00008  -0.00291  -0.00282   3.11433
   D146      -3.13680  -0.00006   0.00003  -0.00069  -0.00066  -3.13745
   D147      -0.02084  -0.00008   0.00013  -0.00162  -0.00149  -0.02233
   D148      -1.20552   0.00015   0.00017   0.00276   0.00292  -1.20260
   D149       1.10384   0.00069   0.00045  -0.00642  -0.00593   1.09791
   D150       3.08369  -0.00135   0.00066  -0.01908  -0.01839   3.06529
   D151       1.96686   0.00018   0.00006   0.00390   0.00393   1.97079
   D152      -2.00697   0.00072   0.00034  -0.00529  -0.00492  -2.01188
   D153      -0.02712  -0.00132   0.00054  -0.01794  -0.01738  -0.04450
   D154      -0.30269   0.00079   0.00060   0.00013   0.00101  -0.30168
   D155       2.11509  -0.00035   0.00034  -0.00084  -0.00045   2.11465
   D156       0.29823   0.00163  -0.00005   0.06005   0.05995   0.35818
   D157      -2.03075  -0.00087  -0.00033   0.06344   0.06324  -1.96751
   D158      -0.14496  -0.00035   0.00062  -0.01194  -0.01124  -0.15620
   D159      -2.44349  -0.00087   0.00020  -0.00470  -0.00447  -2.44795
   D160       1.86059   0.00016   0.00000   0.00631   0.00632   1.86691
   D161       2.04798  -0.00130   0.00023  -0.02787  -0.02769   2.02029
   D162      -0.25055  -0.00183  -0.00019  -0.02063  -0.02092  -0.27146
   D163      -2.22966  -0.00080  -0.00038  -0.00962  -0.01013  -2.23979
         Item               Value     Threshold  Converged?
 Maximum Force            0.009728     0.000450     NO 
 RMS     Force            0.001265     0.000300     NO 
 Maximum Displacement     0.186688     0.001800     NO 
 RMS     Displacement     0.037934     0.001200     NO 
 Predicted change in Energy=-2.206616D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.704965   -3.135775    2.908136
      2          6           0       -2.161249   -3.990203    1.729062
      3          6           0       -1.041149   -3.308329    0.992629
      4          6           0       -1.060947   -2.281850    0.063779
      5          7           0        0.321080   -3.567665    1.219964
      6          6           0        1.072541   -2.712496    0.454926
      7          7           0        0.257081   -1.906262   -0.248799
      8          6           0       -4.376962   -0.233650    1.095669
      9          6           0       -5.104298    0.767449    0.177390
     10          6           0       -5.096892    0.383289   -1.333883
     11          6           0       -3.691485    0.091601   -1.820883
     12          8           0       -2.899256    1.133491   -2.046386
     13          8           0       -3.269142   -1.118113   -1.911452
     14          6           0       -1.660091    3.781648    2.957301
     15          6           0       -1.373064    4.325478    1.532713
     16          6           0       -0.442667    3.444472    0.744496
     17          6           0       -0.676032    2.301885   -0.006195
     18          7           0        0.952190    3.610236    0.727178
     19          6           0        1.513424    2.596181   -0.005488
     20          7           0        0.546462    1.778080   -0.458918
     21          6           0        5.752513    0.194296    2.194381
     22          6           0        6.055560   -0.267930    0.749219
     23          6           0        4.830999   -0.274187   -0.124428
     24          6           0        3.482090   -0.180639    0.186164
     25          7           0        4.867267   -0.410897   -1.521426
     26          6           0        3.584207   -0.400760   -2.008206
     27          7           0        2.720477   -0.261130   -0.990235
     28          1           0       -3.523295   -3.665226    3.409911
     29          1           0       -3.088374   -2.177108    2.546956
     30          1           0       -1.923103   -2.935318    3.652609
     31          1           0       -2.977235   -4.182596    1.022058
     32          1           0       -1.827044   -4.970618    2.098886
     33          1           0       -1.921721   -1.825413   -0.399091
     34          1           0        0.683836   -4.286534    1.834673
     35          1           0        2.149072   -2.707091    0.428386
     36          1           0       -4.801689   -1.239217    0.994677
     37          1           0       -4.464111    0.079979    2.144186
     38          1           0       -3.311007   -0.297739    0.847900
     39          1           0       -6.153942    0.854047    0.492503
     40          1           0       -4.654260    1.765024    0.295883
     41          1           0       -5.705098   -0.514690   -1.486026
     42          1           0       -5.524673    1.208213   -1.912250
     43          1           0       -2.091763    2.776484    2.907001
     44          1           0       -2.372828    4.434471    3.472916
     45          1           0       -0.747058    3.733047    3.561742
     46          1           0       -2.318209    4.421784    0.985685
     47          1           0       -0.949695    5.338269    1.607378
     48          1           0       -1.625192    1.874648   -0.289546
     49          1           0        1.454180    4.378798    1.155655
     50          1           0        2.567948    2.500000   -0.200783
     51          1           0        5.113680    1.085652    2.205672
     52          1           0        5.256403   -0.592371    2.773927
     53          1           0        6.681338    0.450743    2.713462
     54          1           0        6.480010   -1.283627    0.779554
     55          1           0        6.827815    0.374543    0.301907
     56          1           0        3.021942   -0.062523    1.152842
     57          1           0        5.707527   -0.501044   -2.081427
     58          1           0        3.326423   -0.487768   -3.052133
     59          8           0       -0.829160   -0.085866   -2.278366
     60          1           0       -1.413443   -0.890645   -2.319396
     61          1           0       -1.701800    0.717902   -2.245816
     62         29           0        0.715335   -0.141710   -1.156045
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1680426      0.1010797      0.0837774
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3252.7613975898 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20492 LenP2D=   77662.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.47D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990   -0.003268   -0.001090   -0.002729 Ang=  -0.50 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96110917     A.U. after   18 cycles
            NFock= 18  Conv=0.71D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20492 LenP2D=   77662.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000315648   -0.000537067   -0.000387888
      3        6           0.001735968   -0.000220822   -0.000330246
      4        6          -0.000097933    0.000828424    0.000857451
      5        7          -0.000489992    0.000726965   -0.001121599
      6        6          -0.000650581   -0.000421009    0.001215864
      7        7           0.000524191   -0.000422266    0.000165684
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000196275    0.003096273   -0.001897707
     10        6          -0.001352840   -0.000267373    0.001549285
     11        6          -0.000462638   -0.003632299    0.002999947
     12        8           0.008361277    0.002678109   -0.000054263
     13        8           0.000383327    0.000796126   -0.000286667
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001069988    0.001598666   -0.001423869
     16        6           0.000294372   -0.002058345    0.000255307
     17        6          -0.000548765    0.001789004   -0.000831559
     18        7          -0.000716288   -0.000703578   -0.000770929
     19        6          -0.000715278    0.000629667   -0.001032899
     20        7           0.000807037   -0.000134670    0.002296721
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000374248   -0.001115769    0.000556915
     23        6          -0.002069794    0.000019344    0.000021050
     24        6           0.000733783   -0.000488070   -0.000168778
     25        7          -0.000572483   -0.000588424    0.000296469
     26        6           0.000751491    0.000112893    0.000271888
     27        7           0.000835214   -0.000013777    0.000028200
     28        1          -0.000105700    0.000020483    0.000129109
     29        1           0.000097778   -0.000286956    0.000061878
     30        1          -0.000158790   -0.000242029   -0.000186710
     31        1           0.000295836   -0.000227158    0.000317836
     32        1          -0.000382625    0.000622786   -0.000164498
     33        1          -0.000478852    0.000057560   -0.001063423
     34        1           0.000162864    0.000114015   -0.000283813
     35        1           0.000017485    0.000038914    0.000022729
     36        1          -0.000695108   -0.000662785    0.000364936
     37        1          -0.000400077   -0.000543680    0.000519336
     38        1           0.000897298    0.000193898    0.000348590
     39        1           0.000591883    0.000255758   -0.000202149
     40        1          -0.000443648   -0.000924492   -0.000632913
     41        1           0.000312291   -0.000174965   -0.000465637
     42        1          -0.000054205    0.000260818   -0.000841277
     43        1          -0.000446197   -0.000629376    0.000328337
     44        1          -0.000226306    0.000400920    0.000252850
     45        1           0.000765545   -0.000224512    0.000477077
     46        1           0.000489491   -0.000343162   -0.000123048
     47        1          -0.000909502   -0.000287620   -0.000357043
     48        1           0.000074698   -0.000581260    0.000120255
     49        1          -0.000005613   -0.000383689    0.000020280
     50        1           0.000018367   -0.000097801    0.000493690
     51        1           0.000650442    0.000427298   -0.000369398
     52        1          -0.000990855   -0.000235311   -0.000298062
     53        1           0.000490354   -0.001066539    0.000418188
     54        1           0.001075521    0.000912449   -0.000255857
     55        1          -0.000950580    0.000878425    0.000093607
     56        1          -0.000138520    0.000134159   -0.000033984
     57        1          -0.000342554   -0.000038593   -0.000087086
     58        1           0.000121701    0.000022546    0.000018445
     59        8           0.003537935    0.004886877    0.003786791
     60        1           0.000664178   -0.002470609   -0.002279615
     61        1          -0.007955613   -0.002205267    0.000269876
     62       29          -0.004001388    0.000751260   -0.002186038
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008361277 RMS     0.001336145

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006683127 RMS     0.000726577
 Search for a local minimum.
 Step number  16 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   15   16
 DE= -2.06D-03 DEPred=-2.21D-03 R= 9.33D-01
 TightC=F SS=  1.41D+00  RLast= 5.22D-01 DXNew= 5.0454D+00 1.5658D+00
 Trust test= 9.33D-01 RLast= 5.22D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00044   0.00270   0.00305   0.00335   0.00394
     Eigenvalues ---    0.00440   0.00561   0.00709   0.00842   0.00897
     Eigenvalues ---    0.01131   0.01617   0.01629   0.01671   0.01751
     Eigenvalues ---    0.01766   0.01999   0.02140   0.02196   0.02264
     Eigenvalues ---    0.02306   0.02317   0.02329   0.02355   0.02369
     Eigenvalues ---    0.02398   0.02466   0.02488   0.02568   0.02576
     Eigenvalues ---    0.02607   0.02706   0.02728   0.02729   0.03105
     Eigenvalues ---    0.03328   0.03736   0.03988   0.04038   0.04074
     Eigenvalues ---    0.04265   0.04594   0.04807   0.05076   0.05262
     Eigenvalues ---    0.05308   0.05380   0.05400   0.05460   0.05461
     Eigenvalues ---    0.05505   0.05512   0.05564   0.05582   0.05600
     Eigenvalues ---    0.05610   0.05944   0.07496   0.07942   0.08565
     Eigenvalues ---    0.08971   0.09392   0.09438   0.09494   0.09965
     Eigenvalues ---    0.10977   0.11333   0.12392   0.12452   0.12694
     Eigenvalues ---    0.12860   0.12870   0.12980   0.13806   0.14698
     Eigenvalues ---    0.15042   0.15787   0.15862   0.15925   0.15970
     Eigenvalues ---    0.15979   0.15992   0.15992   0.15994   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16005   0.16005   0.16011   0.16056
     Eigenvalues ---    0.16122   0.16224   0.16271   0.19305   0.20803
     Eigenvalues ---    0.21534   0.22126   0.22382   0.22437   0.22673
     Eigenvalues ---    0.22735   0.22809   0.22977   0.23186   0.23451
     Eigenvalues ---    0.24233   0.24519   0.24809   0.24999   0.25206
     Eigenvalues ---    0.26226   0.28020   0.28791   0.28841   0.29144
     Eigenvalues ---    0.29821   0.30421   0.32181   0.32586   0.32781
     Eigenvalues ---    0.34933   0.37133   0.37156   0.37206   0.37223
     Eigenvalues ---    0.37224   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37232   0.37236   0.37238   0.37248
     Eigenvalues ---    0.37271   0.37321   0.37652   0.41947   0.43165
     Eigenvalues ---    0.43475   0.43936   0.46904   0.47022   0.47325
     Eigenvalues ---    0.47688   0.47688   0.47693   0.50513   0.50611
     Eigenvalues ---    0.50991   0.56740   0.58313   0.58593   0.59686
     Eigenvalues ---    0.59802   0.59911   0.72181   0.757701000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.97151550D-03 EMin= 4.43450868D-04
 Quartic linear search produced a step of  0.27204.
 Iteration  1 RMS(Cart)=  0.04738437 RMS(Int)=  0.00203979
 Iteration  2 RMS(Cart)=  0.00223310 RMS(Int)=  0.00018972
 Iteration  3 RMS(Cart)=  0.00000743 RMS(Int)=  0.00018968
 Iteration  4 RMS(Cart)=  0.00000132 RMS(Int)=  0.00018968
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00018968
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042  -0.00025   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066  -0.00054   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21175  -0.00039   0.00000   0.00000   0.00000   6.21175
    X8       -8.44796  -0.00066   0.00000   0.00000   0.00000  -8.44796
    Y8        1.27809   0.00107   0.00000   0.00000   0.00000   1.27809
    Z8        1.69547   0.00017   0.00000   0.00000   0.00000   1.69547
   X14       -2.73342  -0.00002   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96344   0.00007   0.00000   0.00000   0.00000   8.96344
   Z14        3.83787  -0.00023   0.00000   0.00000   0.00000   3.83787
   X21       10.66066   0.00018   0.00000   0.00000   0.00000  10.66066
   Y21        0.91711  -0.00058   0.00000   0.00000   0.00000   0.91711
   Z21        4.16703   0.00088   0.00000   0.00000   0.00000   4.16703
    R1        2.93723   0.00024   0.00039   0.00098   0.00140   2.93863
    R2        2.07161   0.00014   0.00023   0.00038   0.00059   2.07220
    R3        2.06707  -0.00029  -0.00015  -0.00110  -0.00128   2.06578
    R4        2.07503  -0.00030  -0.00023  -0.00144  -0.00163   2.07340
    R5        2.84208   0.00037   0.00035   0.00132   0.00168   2.84377
    R6        2.07242  -0.00036  -0.00037  -0.00165  -0.00202   2.07041
    R7        2.07842  -0.00069  -0.00059  -0.00259  -0.00318   2.07524
    R8        2.61631  -0.00026  -0.00036  -0.00168  -0.00209   2.61421
    R9        2.65545  -0.00082  -0.00063  -0.00294  -0.00354   2.65192
   R10        2.65637  -0.00032  -0.00031   0.00001  -0.00032   2.65605
   R11        2.03838   0.00094   0.00088   0.00311   0.00400   2.04238
   R12        2.59195  -0.00134  -0.00038  -0.00326  -0.00359   2.58836
   R13        1.91435  -0.00023  -0.00015  -0.00088  -0.00103   1.91332
   R14        2.54252  -0.00022  -0.00004  -0.00077  -0.00081   2.54171
   R15        2.03499   0.00001   0.00003  -0.00014  -0.00011   2.03488
   R16        3.84815  -0.00079   0.00248   0.00207   0.00453   3.85269
   R17        2.91193   0.00212   0.00374   0.01323   0.01720   2.92913
   R18        2.07161   0.00093   0.00113   0.00493   0.00608   2.07769
   R19        2.07470   0.00023   0.00008   0.00075   0.00082   2.07552
   R20        2.07161   0.00077   0.00110   0.00573   0.00669   2.07829
   R21        2.94675  -0.00136   0.00047  -0.00367  -0.00320   2.94355
   R22        2.07745  -0.00056  -0.00071  -0.00249  -0.00320   2.07425
   R23        2.08018  -0.00099  -0.00027  -0.00287  -0.00314   2.07704
   R24        2.86430   0.00032  -0.00171  -0.00569  -0.00754   2.85676
   R25        2.06960  -0.00006   0.00029  -0.00036  -0.00007   2.06953
   R26        2.06837   0.00076   0.00007   0.00276   0.00283   2.07120
   R27        2.50986   0.00310   0.00142   0.00834   0.00974   2.51960
   R28        2.42738  -0.00046  -0.00019  -0.00219  -0.00259   2.42479
   R29        2.42474  -0.00668   0.01475  -0.16429  -0.14944   2.27530
   R30        3.61614  -0.00024   0.03316  -0.00699   0.02598   3.64212
   R31        2.93217   0.00130   0.00182   0.00970   0.01152   2.94370
   R32        2.06942   0.00080   0.00090   0.00385   0.00480   2.07422
   R33        2.07012   0.00051   0.00053   0.00237   0.00283   2.07295
   R34        2.07125   0.00090   0.00107   0.00478   0.00588   2.07712
   R35        2.84283  -0.00035  -0.00063  -0.00192  -0.00247   2.84036
   R36        2.07165  -0.00037  -0.00034  -0.00118  -0.00152   2.07014
   R37        2.07918  -0.00064  -0.00036  -0.00230  -0.00266   2.07653
   R38        2.62087  -0.00133  -0.00080  -0.00468  -0.00543   2.61543
   R39        2.65465  -0.00090  -0.00089  -0.00303  -0.00393   2.65072
   R40        2.65493  -0.00004  -0.00027  -0.00083  -0.00104   2.65389
   R41        2.03856   0.00012  -0.00052  -0.00187  -0.00239   2.03617
   R42        2.59112  -0.00149  -0.00044  -0.00313  -0.00356   2.58757
   R43        1.91439  -0.00030  -0.00019  -0.00103  -0.00122   1.91317
   R44        2.54230  -0.00117  -0.00071  -0.00307  -0.00377   2.53853
   R45        2.03478  -0.00003   0.00004  -0.00012  -0.00008   2.03470
   R46        3.87283  -0.00109   0.00207  -0.00699  -0.00484   3.86799
   R47        2.92388  -0.00110   0.00002  -0.00478  -0.00479   2.91908
   R48        2.07246   0.00009   0.00011   0.00026   0.00036   2.07282
   R49        2.07082   0.00046   0.00038   0.00161   0.00194   2.07276
   R50        2.06830   0.00034   0.00043   0.00142   0.00192   2.07023
   R51        2.84267  -0.00004   0.00094   0.00021   0.00108   2.84375
   R52        2.08103  -0.00057  -0.00051  -0.00221  -0.00272   2.07831
   R53        2.07804  -0.00038  -0.00056  -0.00179  -0.00235   2.07569
   R54        2.62173  -0.00116  -0.00037  -0.00287  -0.00331   2.61843
   R55        2.65344  -0.00039  -0.00037  -0.00164  -0.00201   2.65143
   R56        2.65266  -0.00071  -0.00048  -0.00228  -0.00283   2.64983
   R57        2.03543   0.00007   0.00002   0.00013   0.00015   2.03558
   R58        2.59334  -0.00131  -0.00023  -0.00313  -0.00334   2.59000
   R59        1.91578  -0.00023  -0.00018  -0.00088  -0.00106   1.91472
   R60        2.53660  -0.00021  -0.00024  -0.00098  -0.00121   2.53538
   R61        2.03863  -0.00005  -0.00007  -0.00030  -0.00037   2.03826
   R62        3.80879  -0.00020   0.00165   0.00322   0.00481   3.81360
   R63        1.88096   0.00072   0.00419   0.00653   0.01075   1.89170
   R64        2.24281  -0.00156   0.00465   0.03108   0.03584   2.27866
   R65        3.60942  -0.00489  -0.00213  -0.03611  -0.03837   3.57105
    A1        1.92075   0.00017   0.00024   0.00173   0.00197   1.92272
    A2        1.93255  -0.00012  -0.00025  -0.00152  -0.00176   1.93079
    A3        1.94506  -0.00021  -0.00030  -0.00211  -0.00244   1.94261
    A4        1.88890   0.00001   0.00009   0.00046   0.00059   1.88949
    A5        1.88532  -0.00001  -0.00006  -0.00017  -0.00024   1.88508
    A6        1.88962   0.00016   0.00029   0.00171   0.00200   1.89162
    A7        1.96356  -0.00030  -0.00092  -0.00086  -0.00176   1.96180
    A8        1.90202   0.00031  -0.00011   0.00165   0.00150   1.90352
    A9        1.91903  -0.00025  -0.00017  -0.00276  -0.00290   1.91613
   A10        1.89443   0.00009   0.00020   0.00182   0.00202   1.89644
   A11        1.92036   0.00031   0.00084   0.00205   0.00287   1.92324
   A12        1.86135  -0.00014   0.00022  -0.00189  -0.00167   1.85968
   A13        2.28367  -0.00015  -0.00069  -0.00164  -0.00242   2.28125
   A14        2.16409  -0.00005   0.00035   0.00063   0.00107   2.16516
   A15        1.83302   0.00020   0.00024   0.00081   0.00103   1.83405
   A16        1.91121  -0.00064   0.00018  -0.00141  -0.00118   1.91002
   A17        2.23069   0.00068  -0.00036   0.00143   0.00104   2.23173
   A18        2.14094  -0.00005   0.00016  -0.00010   0.00003   2.14097
   A19        1.90267   0.00037  -0.00032   0.00084   0.00051   1.90318
   A20        2.18495   0.00005   0.00053   0.00153   0.00206   2.18701
   A21        2.19531  -0.00042  -0.00021  -0.00228  -0.00249   2.19282
   A22        1.91059  -0.00027   0.00047  -0.00041   0.00003   1.91062
   A23        2.17071   0.00014  -0.00028   0.00013  -0.00014   2.17058
   A24        2.20185   0.00013  -0.00018   0.00028   0.00011   2.20197
   A25        1.86698   0.00035  -0.00050   0.00023  -0.00029   1.86670
   A26        2.14313  -0.00117   0.00186  -0.00405  -0.00239   2.14074
   A27        2.23431   0.00081  -0.00200   0.00070  -0.00119   2.23312
   A28        1.93709  -0.00018   0.00149  -0.00126   0.00013   1.93722
   A29        1.92418   0.00050  -0.00020   0.00280   0.00252   1.92670
   A30        1.94149   0.00040   0.00092   0.00518   0.00608   1.94757
   A31        1.89575  -0.00055  -0.00161  -0.00831  -0.00994   1.88581
   A32        1.87788   0.00014   0.00003   0.00338   0.00346   1.88135
   A33        1.88572  -0.00035  -0.00073  -0.00212  -0.00277   1.88295
   A34        1.99902  -0.00156  -0.00015  -0.00911  -0.00936   1.98966
   A35        1.90820   0.00024  -0.00061   0.00472   0.00414   1.91234
   A36        1.90883   0.00114   0.00320   0.01084   0.01398   1.92281
   A37        1.87731   0.00044  -0.00297  -0.00104  -0.00399   1.87332
   A38        1.90249   0.00007   0.00073  -0.00412  -0.00333   1.89915
   A39        1.86305  -0.00028  -0.00026  -0.00104  -0.00138   1.86167
   A40        1.94250  -0.00015  -0.00131  -0.01923  -0.02105   1.92145
   A41        1.91134   0.00050   0.00328   0.01193   0.01531   1.92665
   A42        1.90138   0.00030  -0.00021   0.00157   0.00122   1.90260
   A43        1.88862   0.00002   0.00042   0.00422   0.00487   1.89349
   A44        1.91521  -0.00053  -0.00402  -0.00369  -0.00766   1.90755
   A45        1.90446  -0.00013   0.00199   0.00567   0.00754   1.91201
   A46        2.04503  -0.00159  -0.00018  -0.00883  -0.00894   2.03609
   A47        2.10453   0.00166   0.00030   0.01359   0.01378   2.11831
   A48        2.13020   0.00001  -0.00079  -0.00265  -0.00373   2.12648
   A49        1.90601  -0.00148   0.00249  -0.00014   0.00215   1.90816
   A50        1.79459  -0.00059   0.00045  -0.01826  -0.01828   1.77632
   A51        1.93099   0.00034   0.00101   0.00182   0.00280   1.93378
   A52        1.92158   0.00006  -0.00082  -0.00069  -0.00146   1.92011
   A53        1.94740  -0.00011   0.00045   0.00060   0.00103   1.94843
   A54        1.88825  -0.00015  -0.00009  -0.00005  -0.00012   1.88813
   A55        1.88914  -0.00017  -0.00057  -0.00170  -0.00232   1.88682
   A56        1.88477   0.00001  -0.00002  -0.00005  -0.00003   1.88474
   A57        1.97165  -0.00088  -0.00218  -0.00724  -0.00923   1.96241
   A58        1.90651   0.00070   0.00114   0.00401   0.00504   1.91154
   A59        1.90869   0.00018   0.00162   0.00573   0.00728   1.91597
   A60        1.89991  -0.00017  -0.00149  -0.00439  -0.00593   1.89398
   A61        1.91416   0.00052   0.00098   0.00547   0.00643   1.92059
   A62        1.85953  -0.00032   0.00005  -0.00344  -0.00338   1.85615
   A63        2.29429   0.00055   0.00022  -0.00059  -0.00032   2.29397
   A64        2.15490  -0.00077  -0.00030  -0.00096  -0.00128   2.15363
   A65        1.83135   0.00022   0.00025   0.00133   0.00154   1.83289
   A66        1.91257  -0.00062  -0.00019  -0.00212  -0.00228   1.91029
   A67        2.23508   0.00078  -0.00066   0.00177   0.00108   2.23616
   A68        2.13331  -0.00016   0.00098   0.00059   0.00154   2.13484
   A69        1.90259   0.00030  -0.00006   0.00066   0.00062   1.90321
   A70        2.18503   0.00003   0.00025   0.00100   0.00124   2.18627
   A71        2.19475  -0.00033  -0.00018  -0.00155  -0.00174   2.19301
   A72        1.91307  -0.00027  -0.00002  -0.00175  -0.00173   1.91134
   A73        2.16982   0.00002  -0.00003   0.00037   0.00032   2.17014
   A74        2.19995   0.00024   0.00007   0.00148   0.00153   2.20148
   A75        1.86512   0.00036   0.00001   0.00182   0.00175   1.86687
   A76        2.13006  -0.00027   0.00027  -0.00295  -0.00270   2.12736
   A77        2.24601   0.00010   0.00139   0.00408   0.00539   2.25140
   A78        1.94605  -0.00017  -0.00003  -0.00078  -0.00079   1.94526
   A79        1.94785  -0.00044  -0.00090  -0.00414  -0.00502   1.94283
   A80        1.92490  -0.00042  -0.00043  -0.00292  -0.00338   1.92152
   A81        1.89052   0.00033   0.00060   0.00257   0.00320   1.89371
   A82        1.87446   0.00043   0.00066   0.00443   0.00505   1.87951
   A83        1.87714   0.00033   0.00017   0.00133   0.00146   1.87860
   A84        1.96520  -0.00069  -0.00004  -0.00280  -0.00302   1.96218
   A85        1.90212   0.00023   0.00016   0.00287   0.00306   1.90519
   A86        1.92085  -0.00018  -0.00139  -0.00574  -0.00706   1.91379
   A87        1.90278   0.00037   0.00077   0.00562   0.00643   1.90921
   A88        1.91545   0.00037   0.00024   0.00027   0.00051   1.91596
   A89        1.85396  -0.00007   0.00031   0.00010   0.00038   1.85435
   A90        2.29320   0.00003   0.00024   0.00081   0.00092   2.29412
   A91        2.16181  -0.00042  -0.00028  -0.00256  -0.00273   2.15908
   A92        1.82804   0.00039   0.00004   0.00180   0.00186   1.82990
   A93        1.91351  -0.00040   0.00024  -0.00159  -0.00134   1.91217
   A94        2.24424   0.00034   0.00009   0.00212   0.00219   2.24643
   A95        2.12543   0.00006  -0.00033  -0.00054  -0.00089   2.12454
   A96        1.90502  -0.00009  -0.00027  -0.00099  -0.00129   1.90373
   A97        2.18909   0.00030   0.00047   0.00249   0.00297   2.19206
   A98        2.18908  -0.00021  -0.00020  -0.00151  -0.00170   2.18737
   A99        1.91068  -0.00016   0.00032  -0.00006   0.00024   1.91091
   A100       2.17251  -0.00003  -0.00028  -0.00096  -0.00124   2.17128
   A101       2.19999   0.00019  -0.00004   0.00103   0.00100   2.20099
   A102       1.86753   0.00025  -0.00033   0.00086   0.00053   1.86807
   A103       2.22096   0.00002   0.00001   0.00472   0.00458   2.22554
   A104       2.19435  -0.00027   0.00032  -0.00528  -0.00489   2.18946
   A105       1.68816   0.00025  -0.00642  -0.01582  -0.02172   1.66644
   A106       2.06605   0.00101   0.00277   0.01439   0.01707   2.08311
   A107       2.21209  -0.00119   0.00253   0.01722   0.01866   2.23076
   A108       2.28707  -0.00160  -0.00193  -0.01480  -0.01614   2.27093
   A109       2.71356   0.00351   0.00536   0.04216   0.04680   2.76037
   A110       2.26741   0.00054  -0.00244   0.01288   0.01048   2.27789
   A111       1.70710  -0.00006  -0.00016  -0.00369  -0.00376   1.70334
   A112       1.67614   0.00025   0.00401  -0.00211   0.00177   1.67792
   A113       1.68051   0.00050   0.00067  -0.00235  -0.00172   1.67879
   A114       1.67685  -0.00079  -0.00112  -0.00333  -0.00450   1.67235
   A115       2.59544  -0.00022  -0.00273   0.00628   0.00370   2.59915
    D1        3.13289   0.00005   0.00004   0.00094   0.00099   3.13388
    D2        1.03100  -0.00008   0.00045  -0.00193  -0.00144   1.02956
    D3       -1.00336   0.00005   0.00034   0.00096   0.00135  -1.00201
    D4        1.04531   0.00000  -0.00007   0.00022   0.00011   1.04541
    D5       -1.05658  -0.00013   0.00034  -0.00265  -0.00232  -1.05891
    D6       -3.09094   0.00001   0.00023   0.00024   0.00047  -3.09048
    D7       -1.05916   0.00002  -0.00007   0.00050   0.00041  -1.05876
    D8        3.12213  -0.00011   0.00035  -0.00236  -0.00202   3.12011
    D9        1.08777   0.00002   0.00024   0.00053   0.00077   1.08854
   D10       -1.34869  -0.00023   0.00383   0.00244   0.00632  -1.34237
   D11        1.70679  -0.00024   0.00198  -0.00109   0.00094   1.70774
   D12        0.75757   0.00003   0.00324   0.00520   0.00846   0.76603
   D13       -2.47013   0.00002   0.00139   0.00167   0.00308  -2.46705
   D14        2.78830   0.00008   0.00409   0.00511   0.00921   2.79751
   D15       -0.43940   0.00007   0.00224   0.00157   0.00383  -0.43557
   D16        3.04842   0.00007   0.00090  -0.00366  -0.00274   3.04568
   D17       -0.12129  -0.00035   0.00001  -0.00675  -0.00673  -0.12801
   D18       -0.01928   0.00008   0.00248  -0.00065   0.00184  -0.01744
   D19        3.09420  -0.00034   0.00159  -0.00373  -0.00215   3.09205
   D20       -3.06678   0.00005  -0.00029   0.00652   0.00623  -3.06055
   D21        0.09778   0.00001  -0.00018   0.00267   0.00250   0.10028
   D22        0.00740   0.00003  -0.00178   0.00364   0.00185   0.00925
   D23       -3.11123  -0.00001  -0.00167  -0.00020  -0.00188  -3.11310
   D24        0.02438  -0.00017  -0.00232  -0.00259  -0.00490   0.01948
   D25       -2.84289  -0.00033   0.00032   0.00793   0.00824  -2.83465
   D26       -3.09083   0.00022  -0.00147   0.00027  -0.00118  -3.09202
   D27        0.32509   0.00006   0.00116   0.01080   0.01195   0.33704
   D28        0.00768  -0.00014   0.00040  -0.00543  -0.00501   0.00267
   D29       -3.12601  -0.00007  -0.00053  -0.00578  -0.00632  -3.13233
   D30        3.12614  -0.00009   0.00030  -0.00149  -0.00119   3.12495
   D31       -0.00755  -0.00002  -0.00063  -0.00185  -0.00250  -0.01005
   D32       -0.01938   0.00018   0.00115   0.00488   0.00601  -0.01337
   D33        2.82896  -0.00007  -0.00087  -0.00737  -0.00828   2.82069
   D34        3.11413   0.00011   0.00210   0.00524   0.00735   3.12148
   D35       -0.32070  -0.00014   0.00008  -0.00701  -0.00695  -0.32765
   D36        1.17244  -0.00032   0.00119   0.00373   0.00490   1.17734
   D37        3.00504   0.00051   0.00105   0.00192   0.00296   3.00800
   D38       -0.62759   0.00035  -0.00015   0.00614   0.00616  -0.62144
   D39       -1.63403  -0.00033   0.00397   0.01692   0.02086  -1.61317
   D40        0.19857   0.00049   0.00383   0.01512   0.01892   0.21749
   D41        2.84912   0.00034   0.00263   0.01933   0.02212   2.87124
   D42       -0.99545  -0.00003  -0.01011  -0.03172  -0.04193  -1.03738
   D43        1.11245  -0.00035  -0.01453  -0.03576  -0.05037   1.06208
   D44       -3.13657   0.00010  -0.01338  -0.02817  -0.04156   3.10505
   D45       -3.09676   0.00044  -0.00893  -0.02232  -0.03122  -3.12798
   D46       -0.98886   0.00013  -0.01335  -0.02636  -0.03966  -1.02852
   D47        1.04531   0.00058  -0.01220  -0.01877  -0.03085   1.01445
   D48        1.09485   0.00029  -0.00849  -0.02486  -0.03339   1.06146
   D49       -3.08044  -0.00003  -0.01290  -0.02890  -0.04183  -3.12227
   D50       -1.04627   0.00043  -0.01175  -0.02131  -0.03302  -1.07929
   D51       -0.90725  -0.00081  -0.00986  -0.02431  -0.03399  -0.94124
   D52        1.18020  -0.00056  -0.00803  -0.02341  -0.03144   1.14876
   D53       -3.02130  -0.00024  -0.00383  -0.00851  -0.01221  -3.03350
   D54       -3.03212  -0.00042  -0.00677  -0.02363  -0.03032  -3.06244
   D55       -0.94467  -0.00017  -0.00494  -0.02272  -0.02777  -0.97244
   D56        1.13702   0.00015  -0.00074  -0.00783  -0.00853   1.12849
   D57        1.23730  -0.00036  -0.00526  -0.01974  -0.02490   1.21240
   D58       -2.95843  -0.00012  -0.00343  -0.01883  -0.02236  -2.98079
   D59       -0.87674   0.00020   0.00077  -0.00394  -0.00312  -0.87987
   D60       -1.33736  -0.00028   0.01388  -0.01347   0.00034  -1.33702
   D61        1.71734   0.00071   0.00268   0.01308   0.01562   1.73296
   D62        2.84492  -0.00081   0.01035  -0.01919  -0.00877   2.83615
   D63       -0.38356   0.00017  -0.00084   0.00736   0.00651  -0.37705
   D64        0.76857  -0.00036   0.01001  -0.02643  -0.01633   0.75223
   D65       -2.45992   0.00062  -0.00119   0.00013  -0.00105  -2.46097
   D66        2.96704   0.00148  -0.00598   0.02009   0.01271   2.97975
   D67       -0.08629   0.00039   0.00536  -0.00774  -0.00358  -0.08987
   D68       -3.00729  -0.00162   0.01055  -0.02006  -0.01022  -3.01751
   D69        0.04308  -0.00066  -0.00119   0.00756   0.00566   0.04875
   D70       -0.15415  -0.00073  -0.01914  -0.04672  -0.06572  -0.21986
   D71        0.22407  -0.00001  -0.00159   0.01029   0.00968   0.23375
   D72       -1.01401   0.00012  -0.02087  -0.03870  -0.05953  -1.07355
   D73        1.10323  -0.00018  -0.02342  -0.04628  -0.06965   1.03358
   D74        3.13214  -0.00007  -0.02183  -0.04492  -0.06671   3.06543
   D75       -3.10033   0.00006  -0.02087  -0.03935  -0.06022   3.12264
   D76       -0.98308  -0.00025  -0.02342  -0.04693  -0.07034  -1.05342
   D77        1.04582  -0.00014  -0.02183  -0.04557  -0.06739   0.97842
   D78        1.09035   0.00007  -0.02060  -0.03922  -0.05987   1.03048
   D79       -3.07559  -0.00024  -0.02315  -0.04679  -0.06999   3.13761
   D80       -1.04669  -0.00013  -0.02156  -0.04544  -0.06704  -1.11373
   D81        1.45280   0.00045   0.00089  -0.01957  -0.01862   1.43418
   D82       -1.59837   0.00027  -0.00193  -0.01584  -0.01775  -1.61612
   D83       -0.66817   0.00026   0.00196  -0.01677  -0.01485  -0.68302
   D84        2.56384   0.00008  -0.00087  -0.01305  -0.01397   2.54987
   D85       -2.69641   0.00045   0.00219  -0.01321  -0.01099  -2.70739
   D86        0.53561   0.00027  -0.00063  -0.00949  -0.01011   0.52549
   D87       -3.05437  -0.00010  -0.00076   0.00693   0.00609  -3.04828
   D88        0.15845  -0.00001  -0.00263   0.00306   0.00041   0.15885
   D89        0.00919   0.00002   0.00165   0.00364   0.00524   0.01443
   D90       -3.06118   0.00010  -0.00021  -0.00023  -0.00044  -3.06163
   D91        3.06841   0.00010   0.00161  -0.00484  -0.00317   3.06524
   D92       -0.11449   0.00019   0.00176  -0.00184  -0.00006  -0.11455
   D93       -0.00308  -0.00007  -0.00059  -0.00189  -0.00245  -0.00553
   D94        3.09720   0.00002  -0.00044   0.00111   0.00066   3.09787
   D95       -0.01205   0.00004  -0.00214  -0.00412  -0.00621  -0.01825
   D96        2.84678   0.00068   0.00338   0.00636   0.00977   2.85655
   D97        3.06326   0.00001  -0.00048  -0.00044  -0.00093   3.06234
   D98       -0.36109   0.00066   0.00503   0.01003   0.01505  -0.34605
   D99       -0.00440   0.00010  -0.00074  -0.00063  -0.00138  -0.00578
   D100       3.11043   0.00008   0.00002   0.00368   0.00365   3.11408
   D101      -3.10440  -0.00001  -0.00090  -0.00372  -0.00459  -3.10899
   D102       0.01044  -0.00002  -0.00014   0.00059   0.00044   0.01087
   D103       0.00996  -0.00008   0.00174   0.00287   0.00459   0.01454
   D104      -2.82381  -0.00071  -0.00398  -0.00698  -0.01108  -2.83489
   D105      -3.10430  -0.00006   0.00096  -0.00151  -0.00053  -3.10483
   D106       0.34511  -0.00069  -0.00475  -0.01136  -0.01619   0.32892
   D107      -0.99000  -0.00016  -0.00046   0.00061   0.00020  -0.98979
   D108      -2.83458  -0.00072   0.00002   0.00321   0.00320  -2.83138
   D109       0.80971  -0.00036   0.00320  -0.00124   0.00176   0.81147
   D110       1.80247   0.00066   0.00603   0.01276   0.01889   1.82136
   D111      -0.04211   0.00010   0.00651   0.01535   0.02189  -0.02022
   D112      -2.68101   0.00046   0.00969   0.01090   0.02045  -2.66056
   D113      -0.78824  -0.00044  -0.03308  -0.11390  -0.14705  -0.93529
   D114      -2.90181  -0.00063  -0.03415  -0.12117  -0.15534  -3.05715
   D115       1.35483  -0.00058  -0.03383  -0.11971  -0.15359   1.20125
   D116       1.32862  -0.00045  -0.03296  -0.11406  -0.14701   1.18160
   D117      -0.78495  -0.00064  -0.03402  -0.12133  -0.15530  -0.94025
   D118      -2.81150  -0.00059  -0.03370  -0.11987  -0.15355  -2.96505
   D119      -2.86914  -0.00060  -0.03362  -0.11702  -0.15064  -3.01978
   D120       1.30048  -0.00078  -0.03468  -0.12429  -0.15893   1.14155
   D121      -0.72606  -0.00074  -0.03436  -0.12283  -0.15718  -0.88324
   D122      -0.23401   0.00005   0.00533   0.03078   0.03614  -0.19787
   D123       2.92862   0.00006   0.00490   0.02725   0.03219   2.96080
   D124       1.87918   0.00015   0.00604   0.03648   0.04251   1.92170
   D125      -1.24138   0.00016   0.00561   0.03295   0.03856  -1.20282
   D126      -2.38010   0.00049   0.00698   0.03993   0.04693  -2.33317
   D127       0.78252   0.00050   0.00654   0.03640   0.04297   0.82550
   D128      -3.12152  -0.00021  -0.00086  -0.00786  -0.00871  -3.13023
   D129       0.02163   0.00001  -0.00016  -0.00035  -0.00052   0.02111
   D130       0.00201  -0.00022  -0.00049  -0.00487  -0.00535  -0.00334
   D131      -3.13802  -0.00001   0.00020   0.00265   0.00284  -3.13518
   D132       3.12278   0.00022   0.00050   0.00862   0.00910   3.13189
   D133      -0.02058   0.00006   0.00025   0.00298   0.00320  -0.01738
   D134      -0.00250   0.00023   0.00016   0.00588   0.00603   0.00353
   D135       3.13733   0.00007  -0.00009   0.00023   0.00013   3.13746
   D136      -0.00081   0.00014   0.00065   0.00212   0.00276   0.00195
   D137      -3.11541   0.00006   0.00088  -0.00910  -0.00829  -3.12371
   D138       3.13935  -0.00006   0.00001  -0.00479  -0.00475   3.13459
   D139       0.02475  -0.00014   0.00024  -0.01601  -0.01581   0.00894
   D140       0.00210  -0.00015   0.00024  -0.00483  -0.00458  -0.00247
   D141       3.13886  -0.00010  -0.00011  -0.00392  -0.00403   3.13483
   D142      -3.13772   0.00000   0.00050   0.00081   0.00130  -3.13642
   D143      -0.00096   0.00005   0.00014   0.00171   0.00184   0.00088
   D144      -0.00080   0.00000  -0.00054   0.00167   0.00114   0.00034
   D145       3.11433   0.00009  -0.00077   0.01287   0.01208   3.12641
   D146      -3.13745  -0.00004  -0.00018   0.00076   0.00059  -3.13687
   D147      -0.02233   0.00004  -0.00040   0.01195   0.01153  -0.01079
   D148      -1.20260  -0.00014   0.00079  -0.00987  -0.00907  -1.21167
   D149       1.09791   0.00056  -0.00161   0.00193   0.00038   1.09829
   D150       3.06529  -0.00034  -0.00500  -0.00425  -0.00922   3.05607
   D151       1.97079  -0.00024   0.00107  -0.02321  -0.02216   1.94863
   D152      -2.01188   0.00045  -0.00134  -0.01142  -0.01271  -2.02460
   D153      -0.04450  -0.00045  -0.00473  -0.01760  -0.02231  -0.06681
   D154      -0.30168   0.00055   0.00028  -0.01955  -0.01780  -0.31947
   D155       2.11465  -0.00007  -0.00012   0.00059   0.00088   2.11553
   D156       0.35818   0.00069   0.01631   0.06448   0.08118   0.43936
   D157      -1.96751  -0.00009   0.01720   0.04573   0.06377  -1.90374
   D158      -0.15620  -0.00096  -0.00306  -0.01807  -0.02122  -0.17741
   D159      -2.44795  -0.00140  -0.00121  -0.03009  -0.03140  -2.47935
   D160       1.86691  -0.00083   0.00172  -0.02415  -0.02251   1.84440
   D161       2.02029  -0.00064  -0.00753  -0.00651  -0.01414   2.00615
   D162      -0.27146  -0.00107  -0.00569  -0.01853  -0.02432  -0.29578
   D163      -2.23979  -0.00051  -0.00276  -0.01260  -0.01543  -2.25522
         Item               Value     Threshold  Converged?
 Maximum Force            0.006687     0.000450     NO 
 RMS     Force            0.000732     0.000300     NO 
 Maximum Displacement     0.252242     0.001800     NO 
 RMS     Displacement     0.047454     0.001200     NO 
 Predicted change in Energy=-1.865111D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.694206   -3.181770    2.874272
      2          6           0       -2.133193   -4.033098    1.700093
      3          6           0       -1.016586   -3.337316    0.969568
      4          6           0       -1.046514   -2.308779    0.044927
      5          7           0        0.345916   -3.578016    1.204089
      6          6           0        1.089493   -2.709580    0.449770
      7          7           0        0.267984   -1.915458   -0.259844
      8          6           0       -4.378132   -0.275102    1.080221
      9          6           0       -5.043752    0.797321    0.180530
     10          6           0       -5.068408    0.428295   -1.332584
     11          6           0       -3.672607    0.096469   -1.808992
     12          8           0       -2.851349    1.125804   -2.018109
     13          8           0       -3.278108   -1.118886   -1.926237
     14          6           0       -1.682264    3.740025    2.972502
     15          6           0       -1.407221    4.308815    1.548643
     16          6           0       -0.474695    3.438574    0.753507
     17          6           0       -0.700639    2.291850    0.012219
     18          7           0        0.915191    3.624808    0.720349
     19          6           0        1.483886    2.615969   -0.010240
     20          7           0        0.525194    1.781498   -0.445113
     21          6           0        5.748073    0.193263    2.192498
     22          6           0        6.055230   -0.232610    0.739768
     23          6           0        4.824443   -0.249415   -0.125937
     24          6           0        3.478845   -0.155774    0.191109
     25          7           0        4.855779   -0.394661   -1.521124
     26          6           0        3.572325   -0.381460   -2.001781
     27          7           0        2.713582   -0.237504   -0.981043
     28          1           0       -3.508885   -3.718590    3.374844
     29          1           0       -3.086280   -2.229821    2.506738
     30          1           0       -1.917877   -2.971255    3.620488
     31          1           0       -2.941420   -4.239805    0.989877
     32          1           0       -1.791208   -5.006307    2.076775
     33          1           0       -1.912345   -1.863128   -0.423920
     34          1           0        0.716674   -4.291917    1.818915
     35          1           0        2.165934   -2.685458    0.434964
     36          1           0       -4.901531   -1.238471    0.997775
     37          1           0       -4.405183    0.037897    2.132649
     38          1           0       -3.326440   -0.439261    0.803596
     39          1           0       -6.083754    0.948845    0.497176
     40          1           0       -4.533486    1.763271    0.301524
     41          1           0       -5.709659   -0.443089   -1.502388
     42          1           0       -5.451988    1.282515   -1.902202
     43          1           0       -2.163059    2.755119    2.912567
     44          1           0       -2.349874    4.413861    3.523462
     45          1           0       -0.754577    3.632598    3.552178
     46          1           0       -2.351892    4.397682    1.001144
     47          1           0       -0.998321    5.325732    1.627088
     48          1           0       -1.645417    1.849846   -0.258006
     49          1           0        1.411035    4.401432    1.139826
     50          1           0        2.538033    2.532770   -0.213148
     51          1           0        5.214033    1.150803    2.225492
     52          1           0        5.142454   -0.561046    2.709547
     53          1           0        6.680602    0.312685    2.754890
     54          1           0        6.511111   -1.233455    0.745757
     55          1           0        6.804705    0.443861    0.307130
     56          1           0        3.021809   -0.029929    1.158376
     57          1           0        5.691956   -0.487324   -2.085790
     58          1           0        3.311103   -0.470045   -3.044518
     59          8           0       -0.826706   -0.076213   -2.252379
     60          1           0       -1.407341   -0.888128   -2.328195
     61          1           0       -1.737254    0.713352   -2.214008
     62         29           0        0.705092   -0.132745   -1.147192
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1680366      0.1018101      0.0840041
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3258.1132718516 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20497 LenP2D=   77737.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.47D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993   -0.003180    0.000218   -0.001924 Ang=  -0.43 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96270759     A.U. after   19 cycles
            NFock= 19  Conv=0.33D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20497 LenP2D=   77737.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000015435    0.000303394   -0.000109780
      3        6          -0.000529594   -0.000876724    0.000810474
      4        6          -0.000800802    0.001334351   -0.001194401
      5        7          -0.000279241    0.000046686    0.000461112
      6        6           0.000176532   -0.000020106   -0.000240893
      7        7           0.000653134    0.000828854    0.000287892
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000806476   -0.001308187    0.000867471
     10        6           0.000635662    0.001047868    0.000502437
     11        6          -0.000760040   -0.006738824   -0.000836646
     12        8          -0.001210338    0.005105244    0.000599841
     13        8          -0.000359019    0.003610944   -0.000051584
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000082676   -0.000681317    0.001109782
     16        6           0.000247445    0.000544983    0.000490351
     17        6           0.000038611    0.000245235   -0.000380071
     18        7           0.000556806    0.000901401   -0.000007532
     19        6           0.000357526   -0.000209156   -0.000750657
     20        7          -0.000130321   -0.001608505    0.000869807
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000446574   -0.000175185    0.000312948
     23        6           0.001007038   -0.000568238    0.001183806
     24        6          -0.000174340    0.000503356    0.000315078
     25        7           0.000121166    0.000079900   -0.000069131
     26        6          -0.000303324   -0.000325374   -0.000525769
     27        7          -0.000792607   -0.000210167   -0.000691712
     28        1           0.000048865   -0.000035315   -0.000093731
     29        1          -0.000039618    0.000165357    0.000060900
     30        1           0.000151722    0.000100713    0.000156200
     31        1          -0.000201493   -0.000138330   -0.000209463
     32        1           0.000199504   -0.000302080    0.000213107
     33        1           0.000966778   -0.000553030   -0.000068793
     34        1          -0.000006272   -0.000178437    0.000165185
     35        1           0.000047223   -0.000060128   -0.000141803
     36        1           0.000743026    0.000884913   -0.000824020
     37        1          -0.000507680    0.000105125    0.000089807
     38        1          -0.001952035    0.001043091    0.000308807
     39        1          -0.000143635    0.000332575    0.001255242
     40        1           0.000749202   -0.000708299    0.000151361
     41        1           0.000212765    0.000436216    0.000226602
     42        1          -0.000609269   -0.000702675   -0.000068514
     43        1           0.000596040    0.000689939   -0.000378373
     44        1           0.000093220   -0.000427473    0.000042590
     45        1          -0.000699327    0.000205915   -0.000984741
     46        1          -0.000658498    0.000090099    0.000491333
     47        1           0.000030263    0.000060797    0.000337240
     48        1          -0.000143351   -0.000792027   -0.000040361
     49        1           0.000084403    0.000183317    0.000167444
     50        1           0.000028291   -0.000192800    0.000403430
     51        1           0.000368272    0.000092804   -0.000159332
     52        1          -0.000366440    0.000287794   -0.000069368
     53        1          -0.000341142   -0.000573576    0.000092340
     54        1           0.000558786   -0.000062791    0.000018537
     55        1          -0.000016829    0.000907286   -0.000551399
     56        1           0.000061726    0.000055867   -0.000019524
     57        1           0.000203788   -0.000074298   -0.000007186
     58        1          -0.000136022   -0.000095900   -0.000032527
     59        8           0.003254220   -0.008131593    0.002161588
     60        1           0.006489571    0.000623817   -0.001850457
     61        1          -0.005478891    0.004129796   -0.000940706
     62       29          -0.001046599   -0.000183698   -0.000825786
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008131593 RMS     0.001289896

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009641739 RMS     0.000825433
 Search for a local minimum.
 Step number  17 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17
 DE= -1.60D-03 DEPred=-1.87D-03 R= 8.57D-01
 TightC=F SS=  1.41D+00  RLast= 5.82D-01 DXNew= 5.0454D+00 1.7470D+00
 Trust test= 8.57D-01 RLast= 5.82D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00065   0.00163   0.00305   0.00336   0.00392
     Eigenvalues ---    0.00421   0.00569   0.00736   0.00824   0.00902
     Eigenvalues ---    0.01156   0.01598   0.01633   0.01678   0.01754
     Eigenvalues ---    0.01783   0.02015   0.02163   0.02185   0.02256
     Eigenvalues ---    0.02309   0.02316   0.02331   0.02350   0.02375
     Eigenvalues ---    0.02401   0.02467   0.02490   0.02568   0.02584
     Eigenvalues ---    0.02610   0.02705   0.02725   0.02729   0.03125
     Eigenvalues ---    0.03417   0.03839   0.04005   0.04053   0.04089
     Eigenvalues ---    0.04329   0.04613   0.04819   0.05062   0.05306
     Eigenvalues ---    0.05375   0.05407   0.05422   0.05455   0.05467
     Eigenvalues ---    0.05481   0.05511   0.05550   0.05597   0.05605
     Eigenvalues ---    0.05609   0.05953   0.07610   0.07938   0.08564
     Eigenvalues ---    0.08807   0.09372   0.09400   0.09466   0.09965
     Eigenvalues ---    0.10933   0.11222   0.12294   0.12499   0.12670
     Eigenvalues ---    0.12834   0.12874   0.12953   0.14152   0.14466
     Eigenvalues ---    0.14912   0.15800   0.15859   0.15925   0.15973
     Eigenvalues ---    0.15983   0.15991   0.15994   0.15996   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16005   0.16006   0.16015   0.16048
     Eigenvalues ---    0.16151   0.16229   0.16283   0.19113   0.20282
     Eigenvalues ---    0.21806   0.22135   0.22321   0.22432   0.22684
     Eigenvalues ---    0.22729   0.22806   0.22946   0.23278   0.23456
     Eigenvalues ---    0.24357   0.24482   0.24884   0.24950   0.25258
     Eigenvalues ---    0.27732   0.28502   0.28807   0.29116   0.29327
     Eigenvalues ---    0.30340   0.31381   0.32166   0.32770   0.33150
     Eigenvalues ---    0.35644   0.37104   0.37186   0.37206   0.37221
     Eigenvalues ---    0.37224   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37231   0.37234   0.37237   0.37241   0.37271
     Eigenvalues ---    0.37288   0.37380   0.37810   0.42830   0.43418
     Eigenvalues ---    0.43642   0.45557   0.46893   0.47010   0.47311
     Eigenvalues ---    0.47688   0.47689   0.47719   0.50501   0.50630
     Eigenvalues ---    0.51032   0.57386   0.58314   0.58611   0.59711
     Eigenvalues ---    0.59816   0.59979   0.72134   0.752631000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16
 RFO step:  Lambda=-5.87068009D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.00377   -0.00377
 Iteration  1 RMS(Cart)=  0.18106570 RMS(Int)=  0.03349460
 Iteration  2 RMS(Cart)=  0.11683861 RMS(Int)=  0.00420381
 Iteration  3 RMS(Cart)=  0.00717202 RMS(Int)=  0.00118443
 Iteration  4 RMS(Cart)=  0.00004078 RMS(Int)=  0.00118423
 New curvilinear step failed, DQL= 1.82D-04 SP=-8.78D-04.
 ITry= 1 IFail=1 DXMaxC= 1.68D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17423096 RMS(Int)=  0.02525890
 Iteration  2 RMS(Cart)=  0.08944821 RMS(Int)=  0.00255953
 Iteration  3 RMS(Cart)=  0.00428373 RMS(Int)=  0.00096114
 Iteration  4 RMS(Cart)=  0.00000250 RMS(Int)=  0.00096114
 New curvilinear step failed, DQL= 2.55D-04 SP=-2.66D-05.
 ITry= 2 IFail=1 DXMaxC= 1.51D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16644905 RMS(Int)=  0.01757554
 Iteration  2 RMS(Cart)=  0.06350993 RMS(Int)=  0.00139645
 Iteration  3 RMS(Cart)=  0.00218744 RMS(Int)=  0.00076114
 New curvilinear step failed, DQL= 1.36D-04 SP=-2.29D-02.
 ITry= 3 IFail=1 DXMaxC= 1.34D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15661262 RMS(Int)=  0.01122965
 Iteration  2 RMS(Cart)=  0.03960865 RMS(Int)=  0.00073016
 Iteration  3 RMS(Cart)=  0.00088014 RMS(Int)=  0.00058422
 New curvilinear step failed, DQL= 2.37D-05 SP=-5.05D-02.
 ITry= 4 IFail=1 DXMaxC= 1.17D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14782105 RMS(Int)=  0.00720491
 Iteration  2 RMS(Cart)=  0.01677899 RMS(Int)=  0.00043858
 Iteration  3 RMS(Cart)=  0.00019175 RMS(Int)=  0.00043040
 New curvilinear step failed, DQL= 9.65D-06 SP=-1.82D-02.
 ITry= 5 IFail=1 DXMaxC= 9.97D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13025410 RMS(Int)=  0.00504621
 Iteration  2 RMS(Cart)=  0.00824839 RMS(Int)=  0.00030060
 Iteration  3 RMS(Cart)=  0.00003690 RMS(Int)=  0.00029980
 New curvilinear step failed, DQL= 2.74D-06 SP=-9.16D-03.
 ITry= 6 IFail=1 DXMaxC= 8.28D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10429378 RMS(Int)=  0.00323635
 Iteration  2 RMS(Cart)=  0.00527493 RMS(Int)=  0.00019276
 Iteration  3 RMS(Cart)=  0.00001459 RMS(Int)=  0.00019257
 New curvilinear step failed, DQL= 3.49D-06 SP=-1.87D-03.
 ITry= 7 IFail=1 DXMaxC= 6.60D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07826305 RMS(Int)=  0.00182282
 Iteration  2 RMS(Cart)=  0.00296393 RMS(Int)=  0.00010886
 Iteration  3 RMS(Cart)=  0.00000435 RMS(Int)=  0.00010883
 Iteration  4 RMS(Cart)=  0.00000030 RMS(Int)=  0.00010883
 ITry= 8 IFail=0 DXMaxC= 4.93D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042   0.00025   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066   0.00006   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21175  -0.00032   0.00000   0.00000   0.00000   6.21175
    X8       -8.44796  -0.00092   0.00000   0.00000   0.00000  -8.44796
    Y8        1.27809  -0.00058   0.00000   0.00000   0.00000   1.27809
    Z8        1.69547   0.00155   0.00000   0.00000   0.00000   1.69547
   X14       -2.73342   0.00010   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96344  -0.00078   0.00000   0.00000   0.00000   8.96344
   Z14        3.83787   0.00038   0.00000   0.00000   0.00000   3.83787
   X21       10.66066   0.00022   0.00000   0.00000   0.00000  10.66066
   Y21        0.91711   0.00032   0.00000   0.00000   0.00000   0.91711
   Z21        4.16703   0.00042   0.00000   0.00000   0.00000   4.16703
    R1        2.93863   0.00043   0.00001   0.00367   0.00121   2.93983
    R2        2.07220  -0.00008   0.00000   0.00114   0.00034   2.07255
    R3        2.06578   0.00011   0.00000  -0.00129  -0.00048   2.06531
    R4        2.07340   0.00024  -0.00001  -0.00055  -0.00014   2.07326
    R5        2.84377   0.00026   0.00001   0.00274   0.00083   2.84460
    R6        2.07041   0.00031  -0.00001  -0.00116  -0.00036   2.07005
    R7        2.07524   0.00040  -0.00001  -0.00366  -0.00111   2.07413
    R8        2.61421   0.00137  -0.00001   0.00108   0.00021   2.61443
    R9        2.65192   0.00023  -0.00001  -0.00291  -0.00083   2.65109
   R10        2.65605   0.00015   0.00000  -0.00555  -0.00172   2.65433
   R11        2.04238  -0.00091   0.00002   0.00262   0.00080   2.04318
   R12        2.58836   0.00086  -0.00001  -0.00319  -0.00089   2.58747
   R13        1.91332   0.00023   0.00000  -0.00017  -0.00005   1.91327
   R14        2.54171   0.00015   0.00000   0.00298   0.00088   2.54259
   R15        2.03488   0.00005   0.00000   0.00076   0.00023   2.03511
   R16        3.85269  -0.00020   0.00002  -0.04732  -0.01423   3.83845
   R17        2.92913  -0.00327   0.00006   0.02967   0.00919   2.93832
   R18        2.07769  -0.00122   0.00002  -0.00019  -0.00006   2.07762
   R19        2.07552   0.00013   0.00000  -0.00118  -0.00031   2.07521
   R20        2.07829  -0.00219   0.00003  -0.00414  -0.00135   2.07694
   R21        2.94355   0.00064  -0.00001  -0.01680  -0.00508   2.93847
   R22        2.07425   0.00051  -0.00001  -0.00368  -0.00111   2.07314
   R23        2.07704  -0.00020  -0.00001  -0.00929  -0.00280   2.07424
   R24        2.85676   0.00152  -0.00003   0.01176   0.00336   2.86012
   R25        2.06953  -0.00047   0.00000  -0.00077  -0.00023   2.06930
   R26        2.07120  -0.00027   0.00001   0.00209   0.00064   2.07184
   R27        2.51960   0.00199   0.00004   0.01321   0.00412   2.52372
   R28        2.42479  -0.00204  -0.00001  -0.02196  -0.00659   2.41821
   R29        2.27530   0.00253  -0.00056   0.01368   0.00349   2.27879
   R30        3.64212   0.00154   0.00010   0.20483   0.06142   3.70354
   R31        2.94370  -0.00181   0.00004   0.01205   0.00371   2.94741
   R32        2.07422  -0.00094   0.00002  -0.00047  -0.00009   2.07413
   R33        2.07295  -0.00036   0.00001  -0.00074  -0.00026   2.07269
   R34        2.07712  -0.00114   0.00002  -0.00103  -0.00030   2.07683
   R35        2.84036   0.00108  -0.00001  -0.00126  -0.00034   2.84002
   R36        2.07014   0.00030  -0.00001  -0.00301  -0.00091   2.06923
   R37        2.07653   0.00003  -0.00001  -0.00501  -0.00151   2.07501
   R38        2.61543   0.00132  -0.00002  -0.00460  -0.00136   2.61407
   R39        2.65072   0.00075  -0.00001  -0.00239  -0.00078   2.64994
   R40        2.65389   0.00029   0.00000  -0.00098  -0.00022   2.65367
   R41        2.03617   0.00043  -0.00001   0.00084   0.00024   2.03641
   R42        2.58757   0.00116  -0.00001  -0.00269  -0.00084   2.58673
   R43        1.91317   0.00024   0.00000  -0.00050  -0.00015   1.91302
   R44        2.53853   0.00067  -0.00001   0.00044   0.00015   2.53869
   R45        2.03470   0.00001   0.00000  -0.00002  -0.00001   2.03469
   R46        3.86799  -0.00006  -0.00002  -0.01239  -0.00369   3.86430
   R47        2.91908  -0.00062  -0.00002  -0.00906  -0.00276   2.91632
   R48        2.07282  -0.00004   0.00000   0.00029   0.00007   2.07289
   R49        2.07276   0.00003   0.00001   0.00269   0.00078   2.07354
   R50        2.07023  -0.00032   0.00001   0.00133   0.00047   2.07070
   R51        2.84375  -0.00082   0.00000   0.00305   0.00085   2.84460
   R52        2.07831   0.00025  -0.00001  -0.00327  -0.00099   2.07732
   R53        2.07569   0.00068  -0.00001  -0.00156  -0.00048   2.07521
   R54        2.61843   0.00032  -0.00001  -0.00077  -0.00031   2.61812
   R55        2.65143   0.00043  -0.00001  -0.00203  -0.00062   2.65081
   R56        2.64983   0.00030  -0.00001  -0.00174  -0.00060   2.64923
   R57        2.03558  -0.00002   0.00000   0.00002   0.00001   2.03559
   R58        2.59000   0.00072  -0.00001  -0.00341  -0.00102   2.58898
   R59        1.91472   0.00019   0.00000  -0.00039  -0.00012   1.91460
   R60        2.53538   0.00037   0.00000   0.00111   0.00034   2.53572
   R61        2.03826   0.00009   0.00000  -0.00020  -0.00006   2.03820
   R62        3.81360  -0.00049   0.00002  -0.03125  -0.00942   3.80418
   R63        1.89170  -0.00483   0.00004  -0.01363  -0.00413   1.88757
   R64        2.27866   0.00964   0.00014   0.04759   0.01430   2.29295
   R65        3.57105  -0.00097  -0.00014  -0.02604  -0.00806   3.56299
    A1        1.92272  -0.00016   0.00001   0.00011   0.00001   1.92273
    A2        1.93079   0.00021  -0.00001   0.00064   0.00020   1.93099
    A3        1.94261   0.00004  -0.00001  -0.00259  -0.00084   1.94178
    A4        1.88949  -0.00003   0.00000   0.00151   0.00051   1.89000
    A5        1.88508   0.00004   0.00000  -0.00032  -0.00012   1.88496
    A6        1.89162  -0.00011   0.00001   0.00074   0.00026   1.89189
    A7        1.96180   0.00048  -0.00001  -0.00786  -0.00241   1.95939
    A8        1.90352   0.00002   0.00001   0.00206   0.00058   1.90410
    A9        1.91613  -0.00022  -0.00001  -0.00514  -0.00149   1.91465
   A10        1.89644  -0.00015   0.00001  -0.00096  -0.00027   1.89617
   A11        1.92324  -0.00022   0.00001   0.00528   0.00160   1.92484
   A12        1.85968   0.00007  -0.00001   0.00748   0.00223   1.86191
   A13        2.28125   0.00065  -0.00001  -0.01254  -0.00394   2.27731
   A14        2.16516  -0.00027   0.00000   0.01106   0.00347   2.16864
   A15        1.83405  -0.00037   0.00000  -0.00042  -0.00014   1.83392
   A16        1.91002   0.00015   0.00000  -0.00051  -0.00012   1.90991
   A17        2.23173   0.00037   0.00000   0.00426   0.00124   2.23297
   A18        2.14097  -0.00052   0.00000  -0.00481  -0.00149   2.13948
   A19        1.90318   0.00014   0.00000   0.00192   0.00057   1.90375
   A20        2.18701  -0.00014   0.00001   0.00073   0.00023   2.18724
   A21        2.19282   0.00000  -0.00001  -0.00259  -0.00079   2.19203
   A22        1.91062   0.00005   0.00000  -0.00245  -0.00080   1.90982
   A23        2.17058   0.00006   0.00000   0.00524   0.00160   2.17218
   A24        2.20197  -0.00011   0.00000  -0.00279  -0.00081   2.20116
   A25        1.86670   0.00003   0.00000   0.00147   0.00048   1.86718
   A26        2.14074  -0.00095  -0.00001  -0.02448  -0.00764   2.13310
   A27        2.23312   0.00093   0.00000   0.01912   0.00596   2.23908
   A28        1.93722  -0.00055   0.00000  -0.00433  -0.00136   1.93586
   A29        1.92670  -0.00013   0.00001   0.01277   0.00374   1.93044
   A30        1.94757  -0.00031   0.00002   0.00987   0.00297   1.95054
   A31        1.88581   0.00039  -0.00004  -0.02691  -0.00812   1.87770
   A32        1.88135   0.00034   0.00001   0.00663   0.00211   1.88345
   A33        1.88295   0.00031  -0.00001   0.00076   0.00026   1.88321
   A34        1.98966   0.00049  -0.00004  -0.02380  -0.00737   1.98229
   A35        1.91234  -0.00060   0.00002   0.00127   0.00050   1.91284
   A36        1.92281  -0.00070   0.00005   0.01165   0.00354   1.92635
   A37        1.87332   0.00054  -0.00002   0.00941   0.00286   1.87618
   A38        1.89915   0.00003  -0.00001  -0.01147  -0.00340   1.89575
   A39        1.86167   0.00026  -0.00001   0.01538   0.00458   1.86625
   A40        1.92145   0.00175  -0.00008  -0.00875  -0.00311   1.91834
   A41        1.92665  -0.00028   0.00006   0.02034   0.00621   1.93286
   A42        1.90260  -0.00061   0.00000   0.01373   0.00426   1.90686
   A43        1.89349  -0.00065   0.00002  -0.00686  -0.00193   1.89156
   A44        1.90755  -0.00020  -0.00003  -0.01941  -0.00570   1.90185
   A45        1.91201  -0.00001   0.00003   0.00046   0.00008   1.91208
   A46        2.03609  -0.00108  -0.00003  -0.02706  -0.00802   2.02807
   A47        2.11831   0.00080   0.00005   0.01808   0.00531   2.12362
   A48        2.12648   0.00026  -0.00001   0.01104   0.00328   2.12976
   A49        1.90816  -0.00319   0.00001  -0.00023  -0.00048   1.90768
   A50        1.77632   0.00352  -0.00007   0.00476   0.00113   1.77745
   A51        1.93378  -0.00038   0.00001   0.00761   0.00226   1.93604
   A52        1.92011   0.00053  -0.00001   0.00849   0.00255   1.92266
   A53        1.94843  -0.00064   0.00000  -0.00072  -0.00022   1.94821
   A54        1.88813   0.00002   0.00000  -0.00504  -0.00151   1.88662
   A55        1.88682   0.00039  -0.00001  -0.00914  -0.00276   1.88406
   A56        1.88474   0.00011   0.00000  -0.00186  -0.00052   1.88422
   A57        1.96241   0.00094  -0.00003  -0.00270  -0.00076   1.96166
   A58        1.91154  -0.00069   0.00002   0.00077   0.00023   1.91177
   A59        1.91597  -0.00061   0.00003   0.01341   0.00400   1.91997
   A60        1.89398   0.00014  -0.00002  -0.02363  -0.00714   1.88684
   A61        1.92059  -0.00011   0.00002   0.00867   0.00260   1.92319
   A62        1.85615   0.00030  -0.00001   0.00334   0.00100   1.85715
   A63        2.29397   0.00003   0.00000  -0.00295  -0.00086   2.29311
   A64        2.15363   0.00029   0.00000   0.00436   0.00123   2.15485
   A65        1.83289  -0.00031   0.00001   0.00178   0.00050   1.83339
   A66        1.91029   0.00048  -0.00001  -0.00063  -0.00013   1.91017
   A67        2.23616   0.00037   0.00000   0.00761   0.00225   2.23841
   A68        2.13484  -0.00087   0.00001  -0.00623  -0.00190   2.13294
   A69        1.90321  -0.00018   0.00000  -0.00037  -0.00010   1.90311
   A70        2.18627   0.00004   0.00000   0.00161   0.00047   2.18675
   A71        2.19301   0.00015  -0.00001  -0.00056  -0.00019   2.19283
   A72        1.91134   0.00036  -0.00001  -0.00050  -0.00007   1.91127
   A73        2.17014  -0.00016   0.00000  -0.00005  -0.00007   2.17007
   A74        2.20148  -0.00020   0.00001   0.00103   0.00026   2.20174
   A75        1.86687  -0.00035   0.00001  -0.00032  -0.00022   1.86666
   A76        2.12736   0.00008  -0.00001   0.02836   0.00834   2.13570
   A77        2.25140   0.00034   0.00002   0.00412   0.00091   2.25231
   A78        1.94526  -0.00025   0.00000  -0.00379  -0.00112   1.94414
   A79        1.94283   0.00023  -0.00002  -0.00952  -0.00285   1.93998
   A80        1.92152  -0.00002  -0.00001  -0.00555  -0.00171   1.91982
   A81        1.89371  -0.00001   0.00001   0.00424   0.00132   1.89503
   A82        1.87951   0.00016   0.00002   0.01276   0.00382   1.88332
   A83        1.87860  -0.00011   0.00001   0.00292   0.00085   1.87946
   A84        1.96218  -0.00126  -0.00001  -0.01494  -0.00466   1.95752
   A85        1.90519   0.00025   0.00001   0.00468   0.00146   1.90665
   A86        1.91379   0.00040  -0.00003  -0.01652  -0.00494   1.90885
   A87        1.90921   0.00046   0.00002   0.01280   0.00391   1.91312
   A88        1.91596   0.00029   0.00000  -0.00047  -0.00013   1.91583
   A89        1.85435  -0.00006   0.00000   0.01637   0.00490   1.85924
   A90        2.29412  -0.00056   0.00000  -0.00503  -0.00163   2.29249
   A91        2.15908   0.00064  -0.00001   0.00449   0.00144   2.16052
   A92        1.82990  -0.00008   0.00001   0.00066   0.00022   1.83012
   A93        1.91217   0.00013  -0.00001  -0.00106  -0.00031   1.91186
   A94        2.24643  -0.00011   0.00001  -0.00189  -0.00057   2.24587
   A95        2.12454  -0.00002   0.00000   0.00292   0.00087   2.12541
   A96        1.90373   0.00004   0.00000   0.00069   0.00018   1.90390
   A97        2.19206  -0.00011   0.00001   0.00191   0.00060   2.19265
   A98        2.18737   0.00007  -0.00001  -0.00257  -0.00076   2.18661
   A99        1.91091  -0.00015   0.00000  -0.00066  -0.00022   1.91070
   A100       2.17128   0.00018   0.00000   0.00305   0.00092   2.17220
   A101       2.20099  -0.00003   0.00000  -0.00237  -0.00070   2.20029
   A102       1.86807   0.00006   0.00000   0.00038   0.00013   1.86820
   A103       2.22554  -0.00022   0.00002  -0.01501  -0.00463   2.22091
   A104       2.18946   0.00016  -0.00002   0.01409   0.00428   2.19375
   A105       1.66644   0.00087  -0.00008   0.01097   0.00307   1.66951
   A106       2.08311  -0.00154   0.00006   0.00749   0.00255   2.08567
   A107       2.23076   0.00058   0.00007  -0.00273  -0.00101   2.22974
   A108       2.27093  -0.00127  -0.00006  -0.08063  -0.02452   2.24641
   A109       2.76037  -0.00027   0.00018  -0.00007  -0.00084   2.75952
   A110       2.27789  -0.00078   0.00004  -0.07784  -0.02344   2.25446
   A111       1.70334   0.00056  -0.00001   0.05169   0.01599   1.71933
   A112       1.67792  -0.00004   0.00001   0.03665   0.01109   1.68901
   A113       1.67879  -0.00002  -0.00001   0.00854   0.00239   1.68118
   A114       1.67235   0.00048  -0.00002   0.00915   0.00273   1.67509
   A115       2.59915  -0.00075   0.00001  -0.08491  -0.02547   2.57368
    D1        3.13388   0.00008   0.00000  -0.01131  -0.00337   3.13051
    D2        1.02956  -0.00005  -0.00001  -0.00644  -0.00188   1.02769
    D3       -1.00201  -0.00002   0.00001  -0.01373  -0.00406  -1.00607
    D4        1.04541   0.00008   0.00000  -0.01366  -0.00414   1.04127
    D5       -1.05891  -0.00005  -0.00001  -0.00880  -0.00265  -1.06155
    D6       -3.09048  -0.00002   0.00000  -0.01608  -0.00483  -3.09530
    D7       -1.05876   0.00005   0.00000  -0.01331  -0.00405  -1.06281
    D8        3.12011  -0.00008  -0.00001  -0.00844  -0.00256   3.11755
    D9        1.08854  -0.00005   0.00000  -0.01573  -0.00474   1.08380
   D10       -1.34237  -0.00022   0.00002   0.02599   0.00791  -1.33446
   D11        1.70774  -0.00017   0.00000  -0.00570  -0.00162   1.70612
   D12        0.76603   0.00001   0.00003   0.02291   0.00692   0.77295
   D13       -2.46705   0.00006   0.00001  -0.00878  -0.00261  -2.46966
   D14        2.79751  -0.00011   0.00003   0.03431   0.01035   2.80787
   D15       -0.43557  -0.00007   0.00001   0.00262   0.00082  -0.43475
   D16        3.04568   0.00000  -0.00001  -0.02753  -0.00828   3.03739
   D17       -0.12801  -0.00023  -0.00003  -0.06483  -0.01947  -0.14748
   D18       -0.01744  -0.00004   0.00001  -0.00097  -0.00032  -0.01776
   D19        3.09205  -0.00026  -0.00001  -0.03827  -0.01151   3.08055
   D20       -3.06055  -0.00012   0.00002   0.02780   0.00842  -3.05213
   D21        0.10028  -0.00004   0.00001   0.02521   0.00760   0.10788
   D22        0.00925  -0.00003   0.00001   0.00219   0.00068   0.00993
   D23       -3.11310   0.00005  -0.00001  -0.00040  -0.00014  -3.11324
   D24        0.01948   0.00009  -0.00002  -0.00062  -0.00015   0.01932
   D25       -2.83465  -0.00016   0.00003   0.00789   0.00241  -2.83224
   D26       -3.09202   0.00028   0.00000   0.03417   0.01026  -3.08176
   D27        0.33704   0.00004   0.00005   0.04268   0.01282   0.34986
   D28        0.00267   0.00009  -0.00002  -0.00270  -0.00082   0.00185
   D29       -3.13233   0.00002  -0.00002  -0.00118  -0.00043  -3.13275
   D30        3.12495   0.00000   0.00000  -0.00005   0.00002   3.12497
   D31       -0.01005  -0.00006  -0.00001   0.00147   0.00041  -0.00964
   D32       -0.01337  -0.00011   0.00002   0.00201   0.00059  -0.01278
   D33        2.82069  -0.00027  -0.00003  -0.01685  -0.00524   2.81545
   D34        3.12148  -0.00004   0.00003   0.00049   0.00020   3.12168
   D35       -0.32765  -0.00020  -0.00003  -0.01836  -0.00563  -0.33327
   D36        1.17734   0.00020   0.00002  -0.01337  -0.00398   1.17335
   D37        3.00800   0.00041   0.00001   0.01741   0.00496   3.01296
   D38       -0.62144  -0.00017   0.00002  -0.03478  -0.01012  -0.63156
   D39       -1.61317   0.00016   0.00008   0.00247   0.00088  -1.61229
   D40        0.21749   0.00037   0.00007   0.03325   0.00982   0.22731
   D41        2.87124  -0.00022   0.00008  -0.01894  -0.00527   2.86598
   D42       -1.03738   0.00012  -0.00016   0.27247   0.08149  -0.95589
   D43        1.06208   0.00070  -0.00019   0.26949   0.08058   1.14265
   D44        3.10505   0.00026  -0.00016   0.29579   0.08855  -3.08959
   D45       -3.12798   0.00007  -0.00012   0.30060   0.09008  -3.03790
   D46       -1.02852   0.00066  -0.00015   0.29762   0.08917  -0.93935
   D47        1.01445   0.00021  -0.00012   0.32392   0.09714   1.11160
   D48        1.06146  -0.00003  -0.00013   0.28460   0.08525   1.14671
   D49       -3.12227   0.00055  -0.00016   0.28161   0.08434  -3.03793
   D50       -1.07929   0.00011  -0.00012   0.30791   0.09231  -0.98698
   D51       -0.94124   0.00034  -0.00013  -0.18434  -0.05533  -0.99657
   D52        1.14876   0.00047  -0.00012  -0.18554  -0.05579   1.09297
   D53       -3.03350  -0.00010  -0.00005  -0.16374  -0.04908  -3.08259
   D54       -3.06244   0.00040  -0.00011  -0.17745  -0.05329  -3.11572
   D55       -0.97244   0.00054  -0.00010  -0.17865  -0.05374  -1.02618
   D56        1.12849  -0.00004  -0.00003  -0.15685  -0.04704   1.08144
   D57        1.21240  -0.00020  -0.00009  -0.19459  -0.05842   1.15398
   D58       -2.98079  -0.00007  -0.00008  -0.19578  -0.05888  -3.03967
   D59       -0.87987  -0.00064  -0.00001  -0.17398  -0.05217  -0.93204
   D60       -1.33702   0.00079   0.00000   0.34579   0.10372  -1.23331
   D61        1.73296   0.00047   0.00006   0.37824   0.11334   1.84630
   D62        2.83615   0.00047  -0.00003   0.33047   0.09921   2.93536
   D63       -0.37705   0.00015   0.00002   0.36291   0.10884  -0.26821
   D64        0.75223   0.00099  -0.00006   0.34525   0.10353   0.85577
   D65       -2.46097   0.00067   0.00000   0.37769   0.11316  -2.34781
   D66        2.97975   0.00019   0.00005   0.12021   0.03581   3.01556
   D67       -0.08987   0.00049  -0.00001   0.08730   0.02606  -0.06381
   D68       -3.01751   0.00016  -0.00004  -0.09254  -0.02768  -3.04519
   D69        0.04875  -0.00023   0.00002  -0.05995  -0.01794   0.03080
   D70       -0.21986   0.00063  -0.00025  -0.29808  -0.08932  -0.30918
   D71        0.23375   0.00091   0.00004   0.10470   0.03139   0.26514
   D72       -1.07355   0.00009  -0.00022   0.17361   0.05187  -1.02168
   D73        1.03358   0.00041  -0.00026   0.14245   0.04250   1.07608
   D74        3.06543   0.00002  -0.00025   0.15463   0.04615   3.11157
   D75        3.12264  -0.00003  -0.00023   0.16959   0.05066  -3.10989
   D76       -1.05342   0.00029  -0.00027   0.13842   0.04129  -1.01213
   D77        0.97842  -0.00010  -0.00025   0.15061   0.04494   1.02336
   D78        1.03048  -0.00011  -0.00023   0.16673   0.04976   1.08024
   D79        3.13761   0.00021  -0.00026   0.13557   0.04039  -3.10519
   D80       -1.11373  -0.00018  -0.00025   0.14775   0.04404  -1.06970
   D81        1.43418   0.00025  -0.00007   0.22761   0.06826   1.50244
   D82       -1.61612   0.00014  -0.00007   0.17368   0.05207  -1.56405
   D83       -0.68302   0.00042  -0.00006   0.24461   0.07332  -0.60969
   D84        2.54987   0.00031  -0.00005   0.19068   0.05714   2.60701
   D85       -2.70739   0.00005  -0.00004   0.24928   0.07477  -2.63262
   D86        0.52549  -0.00007  -0.00004   0.19535   0.05858   0.58407
   D87       -3.04828  -0.00022   0.00002  -0.04561  -0.01367  -3.06194
   D88        0.15885  -0.00007   0.00000  -0.05838  -0.01750   0.14135
   D89        0.01443  -0.00010   0.00002   0.00115   0.00036   0.01479
   D90       -3.06163   0.00005   0.00000  -0.01162  -0.00347  -3.06510
   D91        3.06524   0.00009  -0.00001   0.04164   0.01250   3.07774
   D92       -0.11455   0.00017   0.00000   0.06020   0.01809  -0.09646
   D93       -0.00553  -0.00001  -0.00001   0.00006   0.00000  -0.00553
   D94        3.09787   0.00007   0.00000   0.01863   0.00559   3.10346
   D95       -0.01825   0.00017  -0.00002  -0.00195  -0.00059  -0.01885
   D96        2.85655   0.00046   0.00004   0.10929   0.03290   2.88944
   D97        3.06234   0.00009   0.00000   0.01054   0.00315   3.06549
   D98       -0.34605   0.00038   0.00006   0.12179   0.03663  -0.30941
   D99       -0.00578   0.00012  -0.00001  -0.00131  -0.00038  -0.00616
   D100       3.11408   0.00011   0.00001   0.02154   0.00650   3.12058
   D101      -3.10899   0.00005  -0.00002  -0.02003  -0.00601  -3.11500
   D102       0.01087   0.00004   0.00000   0.00282   0.00086   0.01174
   D103       0.01454  -0.00018   0.00002   0.00198   0.00059   0.01513
   D104      -2.83489  -0.00043  -0.00004  -0.12475  -0.03740  -2.87229
   D105      -3.10483  -0.00017   0.00000  -0.02137  -0.00644  -3.11127
   D106       0.32892  -0.00042  -0.00006  -0.14810  -0.04443   0.28449
   D107      -0.98979   0.00002   0.00000  -0.02278  -0.00676  -0.99656
   D108      -2.83138  -0.00046   0.00001  -0.07375  -0.02222  -2.85360
   D109       0.81147   0.00017   0.00001   0.01121   0.00332   0.81479
   D110       1.82136   0.00025   0.00007   0.11567   0.03492   1.85628
   D111      -0.02022  -0.00022   0.00008   0.06470   0.01946  -0.00076
   D112      -2.66056   0.00040   0.00008   0.14965   0.04500  -2.61556
   D113      -0.93529  -0.00025  -0.00055  -0.25009  -0.07564  -1.01092
   D114      -3.05715  -0.00016  -0.00059  -0.25970  -0.07852  -3.13567
   D115       1.20125  -0.00045  -0.00058  -0.27275  -0.08245   1.11879
   D116       1.18160  -0.00027  -0.00055  -0.25393  -0.07671   1.10489
   D117      -0.94025  -0.00019  -0.00059  -0.26354  -0.07960  -1.01985
   D118      -2.96505  -0.00048  -0.00058  -0.27659  -0.08353  -3.04857
   D119      -3.01978  -0.00027  -0.00057  -0.25998  -0.07857  -3.09834
   D120       1.14155  -0.00019  -0.00060  -0.26960  -0.08145   1.06010
   D121      -0.88324  -0.00048  -0.00059  -0.28264  -0.08538  -0.96862
   D122      -0.19787   0.00028   0.00014   0.06095   0.01844  -0.17943
   D123       2.96080   0.00019   0.00012   0.05030   0.01523   2.97604
   D124       1.92170   0.00008   0.00016   0.06591   0.01992   1.94161
   D125      -1.20282  -0.00002   0.00015   0.05526   0.01671  -1.18611
   D126      -2.33317   0.00043   0.00018   0.09272   0.02801  -2.30516
   D127       0.82550   0.00034   0.00016   0.08207   0.02480   0.85030
   D128      -3.13023  -0.00003  -0.00003  -0.00667  -0.00203  -3.13226
   D129       0.02111  -0.00002   0.00000  -0.00293  -0.00089   0.02023
   D130      -0.00334   0.00006  -0.00002   0.00254   0.00074  -0.00259
   D131      -3.13518   0.00007   0.00001   0.00628   0.00188  -3.13329
   D132       3.13189  -0.00003   0.00003   0.00657   0.00200   3.13389
   D133      -0.01738   0.00007   0.00001   0.01061   0.00319  -0.01418
   D134       0.00353  -0.00010   0.00002  -0.00163  -0.00047   0.00307
   D135       3.13746   0.00000   0.00000   0.00241   0.00072   3.13818
   D136       0.00195   0.00001   0.00001  -0.00255  -0.00076   0.00119
   D137      -3.12371  -0.00005  -0.00003   0.03350   0.00998  -3.11373
   D138       3.13459   0.00000  -0.00002  -0.00601  -0.00181   3.13278
   D139       0.00894  -0.00006  -0.00006   0.03003   0.00892   0.01786
   D140      -0.00247   0.00011  -0.00002   0.00010   0.00001  -0.00246
   D141       3.13483   0.00010  -0.00002   0.00553   0.00164   3.13646
   D142      -3.13642   0.00001   0.00000  -0.00395  -0.00118  -3.13760
   D143       0.00088   0.00000   0.00001   0.00148   0.00044   0.00132
   D144       0.00034  -0.00007   0.00000   0.00147   0.00045   0.00079
   D145       3.12641  -0.00002   0.00005  -0.03396  -0.01017   3.11624
   D146      -3.13687  -0.00006   0.00000  -0.00409  -0.00121  -3.13808
   D147      -0.01079  -0.00001   0.00004  -0.03952  -0.01184  -0.02263
   D148      -1.21167   0.00029  -0.00003   0.03389   0.01010  -1.20157
   D149       1.09829  -0.00037   0.00000  -0.03111  -0.00936   1.08893
   D150       3.05607   0.00001  -0.00003  -0.06362  -0.01902   3.03706
   D151       1.94863   0.00023  -0.00008   0.07638   0.02279   1.97142
   D152      -2.02460  -0.00044  -0.00005   0.01138   0.00333  -2.02127
   D153      -0.06681  -0.00006  -0.00008  -0.02112  -0.00633  -0.07314
   D154      -0.31947  -0.00023  -0.00007  -0.12047  -0.03594  -0.35541
   D155       2.11553   0.00019   0.00000  -0.10753  -0.03226   2.08326
   D156       0.43936  -0.00004   0.00031   0.33188   0.10015   0.53951
   D157      -1.90374   0.00080   0.00024   0.30981   0.09347  -1.81027
   D158      -0.17741  -0.00111  -0.00008  -0.16676  -0.05017  -0.22758
   D159      -2.47935  -0.00041  -0.00012  -0.09711  -0.02922  -2.50857
   D160       1.84440  -0.00067  -0.00008  -0.06474  -0.01956   1.82483
   D161       2.00615  -0.00092  -0.00005  -0.14068  -0.04254   1.96361
   D162      -0.29578  -0.00023  -0.00009  -0.07103  -0.02160  -0.31738
   D163      -2.25522  -0.00048  -0.00006  -0.03866  -0.01194  -2.26716
         Item               Value     Threshold  Converged?
 Maximum Force            0.009625     0.000450     NO 
 RMS     Force            0.000831     0.000300     NO 
 Maximum Displacement     0.492984     0.001800     NO 
 RMS     Displacement     0.078611     0.001200     NO 
 Predicted change in Energy=-1.364465D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.739662   -3.063117    2.911271
      2          6           0       -2.185523   -3.960622    1.767771
      3          6           0       -1.049623   -3.305756    1.028312
      4          6           0       -1.057408   -2.297796    0.080678
      5          7           0        0.306982   -3.559009    1.280510
      6          6           0        1.069147   -2.717574    0.515081
      7          7           0        0.264136   -1.928956   -0.220005
      8          6           0       -4.390426   -0.153919    1.090698
      9          6           0       -5.031202    0.857157    0.098315
     10          6           0       -5.055000    0.354469   -1.372968
     11          6           0       -3.649478    0.025939   -1.828265
     12          8           0       -2.831942    1.065390   -2.014609
     13          8           0       -3.250493   -1.182998   -1.957931
     14          6           0       -1.644225    3.846590    2.941100
     15          6           0       -1.425336    4.319312    1.470969
     16          6           0       -0.484832    3.423120    0.715378
     17          6           0       -0.705108    2.255531    0.007030
     18          7           0        0.903848    3.614540    0.678891
     19          6           0        1.477832    2.588274   -0.021846
     20          7           0        0.523362    1.737346   -0.433759
     21          6           0        5.741929    0.203004    2.188213
     22          6           0        6.065005   -0.201670    0.734431
     23          6           0        4.833708   -0.242412   -0.130538
     24          6           0        3.487724   -0.167260    0.189059
     25          7           0        4.864521   -0.391613   -1.524991
     26          6           0        3.580678   -0.399188   -2.003190
     27          7           0        2.721772   -0.264789   -0.981052
     28          1           0       -3.571052   -3.567420    3.418536
     29          1           0       -3.106280   -2.113848    2.512602
     30          1           0       -1.966047   -2.848901    3.659144
     31          1           0       -2.990878   -4.172269    1.056040
     32          1           0       -1.865567   -4.927081    2.177981
     33          1           0       -1.911829   -1.857020   -0.413979
     34          1           0        0.662898   -4.263631    1.914467
     35          1           0        2.146012   -2.706775    0.509262
     36          1           0       -4.883986   -1.134183    1.025655
     37          1           0       -4.493329    0.201378    2.124681
     38          1           0       -3.320031   -0.300302    0.888753
     39          1           0       -6.068151    1.057349    0.395291
     40          1           0       -4.498166    1.816077    0.132436
     41          1           0       -5.667490   -0.548619   -1.464428
     42          1           0       -5.463497    1.141736   -2.017461
     43          1           0       -2.043747    2.824682    2.968940
     44          1           0       -2.359533    4.505944    3.447662
     45          1           0       -0.706743    3.859454    3.514494
     46          1           0       -2.384450    4.328850    0.942753
     47          1           0       -1.054889    5.352928    1.459933
     48          1           0       -1.646640    1.798808   -0.250244
     49          1           0        1.396386    4.402418    1.080706
     50          1           0        2.533309    2.501110   -0.215970
     51          1           0        5.249833    1.182427    2.230924
     52          1           0        5.090249   -0.536929    2.669683
     53          1           0        6.665785    0.264299    2.774250
     54          1           0        6.550288   -1.188024    0.732248
     55          1           0        6.792005    0.505089    0.312638
     56          1           0        3.031542   -0.043373    1.156985
     57          1           0        5.700483   -0.474576   -2.091366
     58          1           0        3.317988   -0.496418   -3.044752
     59          8           0       -0.789062   -0.119314   -2.269424
     60          1           0       -1.352196   -0.937050   -2.378527
     61          1           0       -1.717301    0.661365   -2.234819
     62         29           0        0.716740   -0.173422   -1.136033
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1685883      0.1016188      0.0842290
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3259.7682518990 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20504 LenP2D=   77764.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.46D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999950    0.009718    0.001755    0.001500 Ang=   1.14 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96368886     A.U. after   19 cycles
            NFock= 19  Conv=0.42D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20504 LenP2D=   77764.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000350751    0.000786888   -0.000011920
      3        6          -0.001104629   -0.000418730    0.000700893
      4        6          -0.001300019    0.000918438   -0.001553055
      5        7          -0.000219301   -0.000187285    0.001134012
      6        6           0.000264042    0.000449327   -0.000946895
      7        7           0.001026981    0.000016920    0.000706684
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000862406   -0.003217708    0.002557961
     10        6           0.002285126    0.000624884    0.000475063
     11        6          -0.001572455   -0.003955172   -0.001408636
     12        8           0.000644260    0.002618654   -0.000754597
     13        8           0.000179630    0.001625729    0.000150313
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000558892   -0.002059530    0.002219486
     16        6           0.000102149    0.001513832    0.000158315
     17        6          -0.000042150   -0.000748850   -0.000297174
     18        7           0.000830142    0.001154871    0.000284202
     19        6           0.000300889   -0.000727848   -0.000451513
     20        7           0.000422646   -0.000819449    0.000444217
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.001096364    0.000476173   -0.000148862
     23        6           0.001590190   -0.000543576    0.001379018
     24        6          -0.000051144    0.000325534    0.000364321
     25        7           0.000394860    0.000018044   -0.000215425
     26        6          -0.000936992   -0.000428299   -0.000484549
     27        7          -0.000286724   -0.000204422   -0.000222700
     28        1           0.000127035   -0.000002550   -0.000161286
     29        1          -0.000085568    0.000251803    0.000040941
     30        1           0.000170321    0.000144080    0.000185571
     31        1          -0.000269966   -0.000259865   -0.000216048
     32        1           0.000232917   -0.000686359    0.000237347
     33        1           0.001057478   -0.000366219    0.000378458
     34        1          -0.000027149   -0.000175863    0.000234746
     35        1           0.000036680   -0.000150446   -0.000091942
     36        1           0.000431757    0.000768749   -0.001132808
     37        1           0.000150263    0.000665545   -0.000160018
     38        1          -0.001050935    0.000602580   -0.000548264
     39        1          -0.000456436    0.000356435    0.001544689
     40        1           0.000731178    0.000069511    0.000656568
     41        1          -0.000109453    0.000736302    0.000058400
     42        1          -0.000705458   -0.000416108    0.000169233
     43        1           0.000286757    0.000652009   -0.000910816
     44        1           0.000311223   -0.000114628   -0.000107468
     45        1          -0.000533762    0.000133352   -0.000925278
     46        1          -0.000991013    0.000291802    0.000565988
     47        1           0.000165913    0.000522182    0.000564616
     48        1          -0.000105612   -0.000483773   -0.000305903
     49        1           0.000097955    0.000267488    0.000071300
     50        1           0.000010946   -0.000089906    0.000187916
     51        1           0.000237157   -0.000062525    0.000066062
     52        1           0.000081718    0.000481608    0.000245592
     53        1          -0.000626632   -0.000093052    0.000024880
     54        1           0.000434321   -0.000286335   -0.000186919
     55        1           0.000471811    0.000383868   -0.000766296
     56        1          -0.000033493    0.000028354   -0.000103750
     57        1           0.000293436   -0.000083487    0.000038532
     58        1          -0.000089836   -0.000074256   -0.000063698
     59        8           0.001240025   -0.007252467   -0.000554645
     60        1           0.005978877    0.000464838   -0.000759439
     61        1          -0.006287633    0.004651047    0.001634082
     62       29          -0.000408238    0.000507940   -0.000982849
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007252467 RMS     0.001194783

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008215635 RMS     0.000792766
 Search for a local minimum.
 Step number  18 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18
 DE= -9.81D-04 DEPred=-1.36D-03 R= 7.19D-01
 TightC=F SS=  1.41D+00  RLast= 5.75D-01 DXNew= 5.0454D+00 1.7242D+00
 Trust test= 7.19D-01 RLast= 5.75D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00091   0.00265   0.00305   0.00339   0.00394
     Eigenvalues ---    0.00423   0.00581   0.00756   0.00819   0.00899
     Eigenvalues ---    0.01206   0.01583   0.01630   0.01674   0.01743
     Eigenvalues ---    0.01777   0.01990   0.02156   0.02197   0.02252
     Eigenvalues ---    0.02309   0.02316   0.02328   0.02350   0.02373
     Eigenvalues ---    0.02398   0.02484   0.02491   0.02570   0.02585
     Eigenvalues ---    0.02610   0.02703   0.02725   0.02729   0.03113
     Eigenvalues ---    0.03450   0.03862   0.04025   0.04061   0.04141
     Eigenvalues ---    0.04380   0.04616   0.04830   0.05139   0.05336
     Eigenvalues ---    0.05387   0.05420   0.05434   0.05441   0.05460
     Eigenvalues ---    0.05484   0.05526   0.05568   0.05583   0.05597
     Eigenvalues ---    0.05625   0.06154   0.07621   0.07918   0.08509
     Eigenvalues ---    0.08814   0.09359   0.09374   0.09475   0.10046
     Eigenvalues ---    0.10931   0.11278   0.12247   0.12656   0.12686
     Eigenvalues ---    0.12825   0.12876   0.12939   0.14129   0.14454
     Eigenvalues ---    0.14913   0.15821   0.15904   0.15934   0.15987
     Eigenvalues ---    0.15988   0.15994   0.15996   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16003   0.16006   0.16015   0.16036   0.16086
     Eigenvalues ---    0.16152   0.16279   0.16433   0.19371   0.20096
     Eigenvalues ---    0.21785   0.22138   0.22282   0.22517   0.22700
     Eigenvalues ---    0.22783   0.22811   0.22949   0.23278   0.23468
     Eigenvalues ---    0.24339   0.24538   0.24899   0.25007   0.25247
     Eigenvalues ---    0.27740   0.28498   0.28829   0.29157   0.29477
     Eigenvalues ---    0.30561   0.30729   0.32191   0.32754   0.32846
     Eigenvalues ---    0.35411   0.37134   0.37185   0.37206   0.37224
     Eigenvalues ---    0.37227   0.37229   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37231
     Eigenvalues ---    0.37234   0.37235   0.37240   0.37247   0.37273
     Eigenvalues ---    0.37299   0.37356   0.37753   0.42795   0.43421
     Eigenvalues ---    0.43604   0.44736   0.46897   0.47011   0.47352
     Eigenvalues ---    0.47688   0.47689   0.47708   0.50507   0.50640
     Eigenvalues ---    0.51011   0.57191   0.58315   0.58594   0.59704
     Eigenvalues ---    0.59818   0.59982   0.72284   0.752381000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16
 RFO step:  Lambda=-4.85079601D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.30084   -0.33291    0.03207
 Iteration  1 RMS(Cart)=  0.08339487 RMS(Int)=  0.02460192
 Iteration  2 RMS(Cart)=  0.02756179 RMS(Int)=  0.00201011
 Iteration  3 RMS(Cart)=  0.00207031 RMS(Int)=  0.00018462
 Iteration  4 RMS(Cart)=  0.00000239 RMS(Int)=  0.00018461
 Iteration  5 RMS(Cart)=  0.00000636 RMS(Int)=  0.00018467
 Iteration  6 RMS(Cart)=  0.00000000 RMS(Int)=  0.00018467
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042   0.00026   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066   0.00033   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21175  -0.00010   0.00000   0.00000   0.00000   6.21175
    X8       -8.44796   0.00094   0.00000   0.00000   0.00000  -8.44796
    Y8        1.27809  -0.00154   0.00000   0.00000   0.00000   1.27809
    Z8        1.69547   0.00243   0.00000   0.00000   0.00000   1.69547
   X14       -2.73342  -0.00025   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96344  -0.00076   0.00000   0.00000   0.00000   8.96344
   Z14        3.83787   0.00095   0.00000   0.00000   0.00000   3.83787
   X21       10.66066   0.00019   0.00000   0.00000   0.00000  10.66066
   Y21        0.91711   0.00058   0.00000   0.00000   0.00000   0.91711
   Z21        4.16703  -0.00028   0.00000   0.00000   0.00000   4.16703
    R1        2.93983   0.00016   0.00032   0.00025   0.00051   2.94034
    R2        2.07255  -0.00018   0.00008  -0.00044  -0.00034   2.07221
    R3        2.06531   0.00020  -0.00010   0.00030   0.00014   2.06545
    R4        2.07326   0.00028   0.00001   0.00096   0.00103   2.07430
    R5        2.84460  -0.00009   0.00020  -0.00118  -0.00101   2.84359
    R6        2.07005   0.00040  -0.00004   0.00142   0.00137   2.07142
    R7        2.07413   0.00074  -0.00023   0.00224   0.00200   2.07614
    R8        2.61443   0.00127   0.00013   0.00289   0.00293   2.61736
    R9        2.65109   0.00049  -0.00014   0.00139   0.00129   2.65239
   R10        2.65433   0.00061  -0.00051   0.00020  -0.00036   2.65397
   R11        2.04318  -0.00114   0.00011  -0.00262  -0.00251   2.04067
   R12        2.58747   0.00128  -0.00015   0.00253   0.00243   2.58990
   R13        1.91327   0.00027   0.00002   0.00066   0.00068   1.91394
   R14        2.54259  -0.00015   0.00029   0.00004   0.00033   2.54291
   R15        2.03511   0.00004   0.00007   0.00029   0.00036   2.03547
   R16        3.83845   0.00045  -0.00443  -0.00509  -0.00956   3.82889
   R17        2.93832  -0.00570   0.00221  -0.02804  -0.02548   2.91284
   R18        2.07762  -0.00099  -0.00021  -0.00301  -0.00324   2.07439
   R19        2.07521   0.00019  -0.00012   0.00117   0.00102   2.07623
   R20        2.07694  -0.00109  -0.00062  -0.00468  -0.00543   2.07151
   R21        2.93847   0.00076  -0.00143   0.00339   0.00201   2.94048
   R22        2.07314   0.00085  -0.00023   0.00353   0.00329   2.07643
   R23        2.07424   0.00038  -0.00074   0.00163   0.00089   2.07513
   R24        2.86012   0.00134   0.00125   0.00448   0.00560   2.86572
   R25        2.06930  -0.00050  -0.00007  -0.00155  -0.00162   2.06768
   R26        2.07184  -0.00016   0.00010  -0.00078  -0.00068   2.07116
   R27        2.52372   0.00155   0.00093   0.01113   0.01182   2.53554
   R28        2.41821  -0.00016  -0.00190  -0.01066  -0.01299   2.40522
   R29        2.27879   0.00030   0.00584  -0.11523  -0.10928   2.16951
   R30        3.70354   0.00127   0.01764   0.17449   0.19206   3.89559
   R31        2.94741  -0.00304   0.00075  -0.01969  -0.01902   2.92839
   R32        2.07413  -0.00087  -0.00018  -0.00266  -0.00275   2.07138
   R33        2.07269  -0.00031  -0.00017  -0.00047  -0.00060   2.07209
   R34        2.07683  -0.00094  -0.00028  -0.00249  -0.00285   2.07397
   R35        2.84002   0.00092  -0.00002   0.00345   0.00337   2.84339
   R36        2.06923   0.00057  -0.00022   0.00255   0.00233   2.07156
   R37        2.07501   0.00043  -0.00037   0.00161   0.00124   2.07626
   R38        2.61407   0.00171  -0.00023   0.00408   0.00395   2.61802
   R39        2.64994   0.00111  -0.00011   0.00261   0.00233   2.65226
   R40        2.65367   0.00018  -0.00003  -0.00214  -0.00205   2.65162
   R41        2.03641   0.00034   0.00015  -0.00017  -0.00002   2.03639
   R42        2.58673   0.00150  -0.00014   0.00364   0.00335   2.59007
   R43        1.91302   0.00029  -0.00001   0.00072   0.00072   1.91373
   R44        2.53869   0.00055   0.00017   0.00042   0.00066   2.53935
   R45        2.03469   0.00000   0.00000   0.00004   0.00004   2.03474
   R46        3.86430   0.00032  -0.00095   0.00624   0.00531   3.86961
   R47        2.91632   0.00052  -0.00068  -0.00728  -0.00783   2.90849
   R48        2.07289  -0.00016   0.00001   0.00076   0.00069   2.07358
   R49        2.07354  -0.00018   0.00017   0.00082   0.00083   2.07437
   R50        2.07070  -0.00052   0.00008  -0.00126  -0.00100   2.06970
   R51        2.84460  -0.00081   0.00022  -0.00388  -0.00383   2.84077
   R52        2.07732   0.00039  -0.00021   0.00181   0.00160   2.07892
   R53        2.07521   0.00090  -0.00007   0.00361   0.00354   2.07875
   R54        2.61812   0.00052   0.00001   0.00105   0.00074   2.61885
   R55        2.65081   0.00069  -0.00012   0.00164   0.00160   2.65242
   R56        2.64923   0.00061  -0.00009   0.00185   0.00150   2.65073
   R57        2.03559  -0.00006   0.00000  -0.00011  -0.00011   2.03548
   R58        2.58898   0.00119  -0.00020   0.00237   0.00232   2.59130
   R59        1.91460   0.00024   0.00000   0.00057   0.00057   1.91517
   R60        2.53572   0.00018   0.00014   0.00059   0.00075   2.53647
   R61        2.03820   0.00010  -0.00001   0.00036   0.00036   2.03856
   R62        3.80418   0.00028  -0.00299   0.00176  -0.00146   3.80273
   R63        1.88757  -0.00414  -0.00159  -0.04088  -0.04216   1.84541
   R64        2.29295   0.00822   0.00315   0.10700   0.11031   2.40326
   R65        3.56299   0.00058  -0.00119   0.00605   0.00469   3.56768
    A1        1.92273  -0.00018  -0.00006  -0.00093  -0.00098   1.92175
    A2        1.93099   0.00026   0.00012   0.00166   0.00183   1.93281
    A3        1.94178   0.00008  -0.00017   0.00025   0.00006   1.94184
    A4        1.89000  -0.00006   0.00014  -0.00023  -0.00008   1.88992
    A5        1.88496   0.00004  -0.00003  -0.00011  -0.00019   1.88477
    A6        1.89189  -0.00015   0.00002  -0.00069  -0.00069   1.89120
    A7        1.95939   0.00045  -0.00067  -0.00100  -0.00170   1.95769
    A8        1.90410  -0.00001   0.00013   0.00231   0.00239   1.90649
    A9        1.91465  -0.00004  -0.00035   0.00032   0.00002   1.91467
   A10        1.89617  -0.00011  -0.00015   0.00166   0.00152   1.89769
   A11        1.92484  -0.00028   0.00039  -0.00184  -0.00144   1.92339
   A12        1.86191  -0.00002   0.00073  -0.00141  -0.00068   1.86123
   A13        2.27731   0.00086  -0.00111   0.00198   0.00073   2.27804
   A14        2.16864  -0.00058   0.00101  -0.00231  -0.00118   2.16746
   A15        1.83392  -0.00027  -0.00007  -0.00022  -0.00031   1.83361
   A16        1.90991   0.00006   0.00000  -0.00054  -0.00050   1.90941
   A17        2.23297   0.00029   0.00034   0.00307   0.00338   2.23635
   A18        2.13948  -0.00035  -0.00045  -0.00246  -0.00294   2.13655
   A19        1.90375  -0.00001   0.00016  -0.00010   0.00005   1.90380
   A20        2.18724  -0.00010   0.00000  -0.00088  -0.00088   2.18636
   A21        2.19203   0.00011  -0.00016   0.00091   0.00076   2.19279
   A22        1.90982   0.00010  -0.00024  -0.00046  -0.00076   1.90906
   A23        2.17218  -0.00006   0.00049   0.00055   0.00106   2.17324
   A24        2.20116  -0.00004  -0.00025  -0.00006  -0.00029   2.20088
   A25        1.86718   0.00011   0.00015   0.00125   0.00141   1.86858
   A26        2.13310  -0.00077  -0.00222   0.00407   0.00167   2.13477
   A27        2.23908   0.00065   0.00183  -0.00689  -0.00490   2.23418
   A28        1.93586  -0.00086  -0.00041  -0.00640  -0.00694   1.92893
   A29        1.93044  -0.00029   0.00104  -0.00370  -0.00275   1.92768
   A30        1.95054  -0.00093   0.00070  -0.00858  -0.00795   1.94259
   A31        1.87770   0.00098  -0.00212   0.01203   0.00994   1.88763
   A32        1.88345   0.00067   0.00052   0.00249   0.00306   1.88651
   A33        1.88321   0.00056   0.00017   0.00537   0.00564   1.88885
   A34        1.98229  -0.00087  -0.00192  -0.00110  -0.00309   1.97920
   A35        1.91284  -0.00030   0.00002  -0.00760  -0.00751   1.90533
   A36        1.92635  -0.00056   0.00062  -0.01380  -0.01322   1.91313
   A37        1.87618   0.00125   0.00099   0.01495   0.01594   1.89212
   A38        1.89575   0.00060  -0.00092   0.00614   0.00517   1.90092
   A39        1.86625  -0.00002   0.00142   0.00243   0.00369   1.86994
   A40        1.91834   0.00152  -0.00026   0.01787   0.01716   1.93550
   A41        1.93286  -0.00065   0.00138  -0.01004  -0.00860   1.92426
   A42        1.90686  -0.00042   0.00124  -0.00303  -0.00178   1.90508
   A43        1.89156  -0.00051  -0.00074  -0.00449  -0.00508   1.88648
   A44        1.90185   0.00016  -0.00147   0.00785   0.00646   1.90831
   A45        1.91208  -0.00009  -0.00022  -0.00790  -0.00821   1.90388
   A46        2.02807  -0.00009  -0.00212  -0.00825  -0.00996   2.01812
   A47        2.12362   0.00038   0.00115   0.01012   0.01142   2.13504
   A48        2.12976  -0.00033   0.00111  -0.00285  -0.00243   2.12733
   A49        1.90768  -0.00235  -0.00021   0.01414   0.01333   1.92101
   A50        1.77745   0.00279   0.00093  -0.00242  -0.00234   1.77511
   A51        1.93604  -0.00094   0.00059  -0.01032  -0.00978   1.92626
   A52        1.92266   0.00022   0.00081   0.00092   0.00175   1.92441
   A53        1.94821  -0.00057  -0.00010  -0.00486  -0.00491   1.94330
   A54        1.88662   0.00041  -0.00045   0.00623   0.00570   1.89232
   A55        1.88406   0.00075  -0.00076   0.00454   0.00373   1.88780
   A56        1.88422   0.00020  -0.00016   0.00427   0.00415   1.88837
   A57        1.96166   0.00071   0.00007   0.00129   0.00126   1.96292
   A58        1.91177  -0.00077  -0.00009  -0.00733  -0.00734   1.90443
   A59        1.91997  -0.00079   0.00097  -0.01110  -0.01020   1.90977
   A60        1.88684   0.00056  -0.00196   0.01397   0.01203   1.89888
   A61        1.92319  -0.00003   0.00058   0.00059   0.00117   1.92437
   A62        1.85715   0.00031   0.00041   0.00306   0.00338   1.86053
   A63        2.29311   0.00005  -0.00025   0.00201   0.00194   2.29505
   A64        2.15485   0.00032   0.00041   0.00048   0.00063   2.15549
   A65        1.83339  -0.00037   0.00010  -0.00221  -0.00210   1.83129
   A66        1.91017   0.00044   0.00004   0.00248   0.00257   1.91273
   A67        2.23841   0.00024   0.00064   0.00413   0.00475   2.24316
   A68        2.13294  -0.00068  -0.00062  -0.00678  -0.00743   2.12551
   A69        1.90311  -0.00030  -0.00005  -0.00068  -0.00076   1.90235
   A70        2.18675   0.00009   0.00010  -0.00035  -0.00025   2.18650
   A71        2.19283   0.00021   0.00000   0.00122   0.00122   2.19404
   A72        1.91127   0.00036   0.00003   0.00099   0.00123   1.91250
   A73        2.17007  -0.00016  -0.00003  -0.00008  -0.00022   2.16985
   A74        2.20174  -0.00020   0.00003  -0.00093  -0.00101   2.20074
   A75        1.86666  -0.00013  -0.00012  -0.00059  -0.00097   1.86569
   A76        2.13570  -0.00037   0.00259   0.00081   0.00324   2.13894
   A77        2.25231   0.00052   0.00010   0.00884   0.00802   2.26033
   A78        1.94414  -0.00014  -0.00031  -0.00609  -0.00641   1.93773
   A79        1.93998   0.00069  -0.00070   0.00471   0.00407   1.94405
   A80        1.91982   0.00030  -0.00041  -0.00215  -0.00270   1.91712
   A81        1.89503  -0.00026   0.00029   0.00313   0.00359   1.89862
   A82        1.88332  -0.00016   0.00099   0.00232   0.00323   1.88655
   A83        1.87946  -0.00046   0.00021  -0.00179  -0.00159   1.87787
   A84        1.95752  -0.00038  -0.00130  -0.00931  -0.01115   1.94638
   A85        1.90665   0.00012   0.00034   0.00016   0.00069   1.90734
   A86        1.90885   0.00048  -0.00126   0.00196   0.00084   1.90970
   A87        1.91312   0.00009   0.00097   0.00377   0.00486   1.91798
   A88        1.91583  -0.00012  -0.00006   0.00214   0.00219   1.91802
   A89        1.85924  -0.00017   0.00146   0.00187   0.00326   1.86250
   A90        2.29249  -0.00015  -0.00052  -0.00431  -0.00537   2.28711
   A91        2.16052   0.00046   0.00052   0.00539   0.00639   2.16691
   A92        1.83012  -0.00031   0.00001  -0.00100  -0.00097   1.82915
   A93        1.91186   0.00032  -0.00005   0.00098   0.00103   1.91289
   A94        2.24587  -0.00008  -0.00024  -0.00113  -0.00143   2.24443
   A95        2.12541  -0.00024   0.00029   0.00010   0.00032   2.12573
   A96        1.90390   0.00011   0.00009   0.00058   0.00060   1.90450
   A97        2.19265  -0.00022   0.00008  -0.00117  -0.00105   2.19160
   A98        2.18661   0.00012  -0.00018   0.00061   0.00047   2.18708
   A99        1.91070  -0.00014  -0.00007  -0.00029  -0.00050   1.91019
   A100       2.17220   0.00013   0.00032   0.00090   0.00128   2.17348
   A101       2.20029   0.00001  -0.00024  -0.00061  -0.00078   2.19951
   A102       1.86820   0.00003   0.00002  -0.00026  -0.00017   1.86803
   A103       2.22091  -0.00017  -0.00154  -0.00077  -0.00309   2.21782
   A104       2.19375   0.00014   0.00144   0.00132   0.00342   2.19717
   A105       1.66951   0.00106   0.00162   0.01806   0.02062   1.69012
   A106       2.08567  -0.00091   0.00022  -0.03410  -0.03425   2.05142
   A107       2.22974  -0.00052  -0.00090   0.01137   0.00973   2.23947
   A108       2.24641  -0.00136  -0.00686  -0.05482  -0.06105   2.18536
   A109       2.75952   0.00028  -0.00176   0.03058   0.02858   2.78810
   A110       2.25446  -0.00057  -0.00739  -0.01847  -0.02565   2.22881
   A111       1.71933   0.00015   0.00493   0.01424   0.01966   1.73899
   A112       1.68901  -0.00010   0.00328   0.00504   0.00807   1.69708
   A113       1.68118  -0.00014   0.00077   0.00156   0.00189   1.68306
   A114       1.67509   0.00029   0.00097  -0.00595  -0.00498   1.67010
   A115       2.57368   0.00011  -0.00778  -0.00736  -0.01484   2.55885
    D1        3.13051   0.00007  -0.00104   0.00340   0.00237   3.13288
    D2        1.02769  -0.00007  -0.00052   0.00039  -0.00007   1.02761
    D3       -1.00607  -0.00001  -0.00126   0.00057  -0.00064  -1.00670
    D4        1.04127   0.00009  -0.00125   0.00322   0.00193   1.04321
    D5       -1.06155  -0.00005  -0.00072   0.00021  -0.00051  -1.06206
    D6       -3.09530   0.00001  -0.00147   0.00040  -0.00107  -3.09638
    D7       -1.06281   0.00005  -0.00123   0.00281   0.00153  -1.06128
    D8        3.11755  -0.00009  -0.00070  -0.00020  -0.00091   3.11664
    D9        1.08380  -0.00003  -0.00145  -0.00001  -0.00148   1.08232
   D10       -1.33446  -0.00013   0.00218  -0.00327  -0.00101  -1.33547
   D11        1.70612  -0.00006  -0.00052  -0.01152  -0.01195   1.69416
   D12        0.77295   0.00006   0.00181   0.00012   0.00194   0.77489
   D13       -2.46966   0.00013  -0.00088  -0.00814  -0.00900  -2.47867
   D14        2.80787  -0.00019   0.00282  -0.00165   0.00119   2.80905
   D15       -0.43475  -0.00013   0.00012  -0.00990  -0.00976  -0.44450
   D16        3.03739   0.00004  -0.00240  -0.00722  -0.00959   3.02780
   D17       -0.14748  -0.00001  -0.00564  -0.00542  -0.01105  -0.15854
   D18       -0.01776   0.00001  -0.00016  -0.00003  -0.00017  -0.01793
   D19        3.08055  -0.00004  -0.00339   0.00177  -0.00163   3.07891
   D20       -3.05213  -0.00022   0.00233   0.00153   0.00384  -3.04829
   D21        0.10788  -0.00008   0.00221   0.00545   0.00765   0.11553
   D22        0.00993  -0.00011   0.00015  -0.00482  -0.00470   0.00524
   D23       -3.11324   0.00003   0.00002  -0.00090  -0.00089  -3.11413
   D24        0.01932   0.00009   0.00011   0.00491   0.00502   0.02434
   D25       -2.83224  -0.00003   0.00046   0.01132   0.01173  -2.82051
   D26       -3.08176   0.00012   0.00312   0.00306   0.00620  -3.07556
   D27        0.34986  -0.00001   0.00347   0.00946   0.01291   0.36277
   D28        0.00185   0.00017  -0.00008   0.00813   0.00806   0.00992
   D29       -3.13275   0.00007   0.00007   0.00346   0.00354  -3.12921
   D30        3.12497   0.00003   0.00004   0.00417   0.00421   3.12918
   D31       -0.00964  -0.00008   0.00020  -0.00049  -0.00030  -0.00995
   D32       -0.01278  -0.00016  -0.00002  -0.00795  -0.00797  -0.02076
   D33        2.81545  -0.00035  -0.00131  -0.01231  -0.01363   2.80181
   D34        3.12168  -0.00005  -0.00018  -0.00318  -0.00336   3.11832
   D35       -0.33327  -0.00024  -0.00147  -0.00754  -0.00902  -0.34230
   D36        1.17335   0.00021  -0.00135   0.01715   0.01607   1.18943
   D37        3.01296  -0.00006   0.00140   0.02486   0.02571   3.03867
   D38       -0.63156   0.00009  -0.00324   0.02654   0.02382  -0.60774
   D39       -1.61229   0.00023  -0.00041   0.02297   0.02280  -1.58949
   D40        0.22731  -0.00004   0.00235   0.03068   0.03244   0.25976
   D41        2.86598   0.00011  -0.00229   0.03235   0.03055   2.89653
   D42       -0.95589  -0.00003   0.02586  -0.13836  -0.11255  -1.06845
   D43        1.14265   0.00077   0.02586  -0.12539  -0.09960   1.04305
   D44       -3.08959   0.00022   0.02797  -0.13522  -0.10728   3.08632
   D45       -3.03790  -0.00051   0.02810  -0.14686  -0.11871   3.12658
   D46       -0.93935   0.00029   0.02810  -0.13389  -0.10576  -1.04511
   D47        1.11160  -0.00026   0.03021  -0.14372  -0.11344   0.99816
   D48        1.14671  -0.00041   0.02672  -0.14541  -0.11870   1.02801
   D49       -3.03793   0.00040   0.02671  -0.13245  -0.10575   3.13951
   D50       -0.98698  -0.00015   0.02883  -0.14228  -0.11343  -1.10041
   D51       -0.99657   0.00081  -0.01555   0.04743   0.03200  -0.96456
   D52        1.09297   0.00074  -0.01577   0.04697   0.03119   1.12416
   D53       -3.08259  -0.00005  -0.01437   0.02884   0.01457  -3.06802
   D54       -3.11572   0.00086  -0.01506   0.04720   0.03224  -3.08348
   D55       -1.02618   0.00079  -0.01528   0.04674   0.03143  -0.99476
   D56        1.08144   0.00001  -0.01388   0.02862   0.01481   1.09625
   D57        1.15398  -0.00007  -0.01678   0.03342   0.01667   1.17065
   D58       -3.03967  -0.00014  -0.01700   0.03296   0.01586  -3.02381
   D59       -0.93204  -0.00093  -0.01560   0.01484  -0.00076  -0.93281
   D60       -1.23331   0.00025   0.03119   0.02379   0.05493  -1.17838
   D61        1.84630  -0.00043   0.03360   0.00602   0.03942   1.88572
   D62        2.93536   0.00044   0.03013   0.02804   0.05826   2.99362
   D63       -0.26821  -0.00024   0.03253   0.01028   0.04275  -0.22546
   D64        0.85577   0.00075   0.03167   0.03565   0.06739   0.92316
   D65       -2.34781   0.00007   0.03408   0.01788   0.05188  -2.29593
   D66        3.01556  -0.00043   0.01036   0.01021   0.02046   3.03602
   D67       -0.06381   0.00022   0.00795   0.02755   0.03535  -0.02846
   D68       -3.04519   0.00073  -0.00800  -0.00755  -0.01503  -3.06022
   D69        0.03080   0.00002  -0.00558  -0.02651  -0.03172  -0.00092
   D70       -0.30918   0.00066  -0.02476  -0.02028  -0.04498  -0.35416
   D71        0.26514   0.00018   0.00913   0.00720   0.01650   0.28164
   D72       -1.02168  -0.00024   0.01751  -0.22176  -0.20433  -1.22601
   D73        1.07608   0.00040   0.01502  -0.20830  -0.19336   0.88273
   D74        3.11157  -0.00013   0.01602  -0.21532  -0.19932   2.91225
   D75       -3.10989  -0.00030   0.01717  -0.22353  -0.20631   2.96698
   D76       -1.01213   0.00035   0.01468  -0.21007  -0.19533  -1.20746
   D77        1.02336  -0.00019   0.01568  -0.21709  -0.20130   0.82206
   D78        1.08024  -0.00032   0.01689  -0.22634  -0.20949   0.87075
   D79       -3.10519   0.00032   0.01440  -0.21289  -0.19852   2.97948
   D80       -1.06970  -0.00021   0.01540  -0.21990  -0.20448  -1.27418
   D81        1.50244   0.00024   0.02113  -0.00254   0.01873   1.52116
   D82       -1.56405   0.00032   0.01623  -0.00799   0.00840  -1.55566
   D83       -0.60969   0.00037   0.02254  -0.00363   0.01893  -0.59076
   D84        2.60701   0.00046   0.01764  -0.00909   0.00860   2.61561
   D85       -2.63262  -0.00030   0.02285  -0.01553   0.00731  -2.62532
   D86        0.58407  -0.00021   0.01795  -0.02099  -0.00302   0.58105
   D87       -3.06194   0.00013  -0.00431  -0.00085  -0.00514  -3.06709
   D88        0.14135   0.00018  -0.00528   0.00249  -0.00279   0.13856
   D89        0.01479   0.00008  -0.00006   0.00392   0.00383   0.01862
   D90       -3.06510   0.00012  -0.00103   0.00725   0.00618  -3.05892
   D91        3.07774  -0.00017   0.00386  -0.00137   0.00248   3.08021
   D92       -0.09646  -0.00004   0.00544   0.00473   0.01017  -0.08629
   D93       -0.00553  -0.00012   0.00008  -0.00574  -0.00565  -0.01118
   D94        3.10346   0.00001   0.00166   0.00037   0.00203   3.10549
   D95       -0.01885   0.00000   0.00002  -0.00067  -0.00060  -0.01944
   D96        2.88944   0.00018   0.00958   0.03695   0.04640   2.93584
   D97        3.06549  -0.00001   0.00098  -0.00334  -0.00228   3.06320
   D98       -0.30941   0.00017   0.01054   0.03429   0.04471  -0.26470
   D99       -0.00616   0.00013  -0.00007   0.00560   0.00557  -0.00059
   D100       3.12058   0.00014   0.00184   0.00462   0.00644   3.12702
   D101      -3.11500   0.00000  -0.00166  -0.00050  -0.00213  -3.11713
   D102       0.01174   0.00001   0.00025  -0.00147  -0.00126   0.01048
   D103       0.01513  -0.00008   0.00003  -0.00303  -0.00306   0.01207
   D104      -2.87229  -0.00011  -0.01090  -0.04243  -0.05345  -2.92574
   D105      -3.11127  -0.00009  -0.00192  -0.00204  -0.00396  -3.11523
   D106       0.28449  -0.00012  -0.01285  -0.04145  -0.05435   0.23014
   D107      -0.99656  -0.00007  -0.00204   0.01691   0.01486  -0.98170
   D108      -2.85360   0.00005  -0.00679   0.00304  -0.00366  -2.85725
   D109       0.81479  -0.00013   0.00094   0.01276   0.01356   0.82835
   D110       1.85628   0.00002   0.00990   0.06176   0.07182   1.92810
   D111      -0.00076   0.00014   0.00515   0.04789   0.05331   0.05255
   D112      -2.61556  -0.00003   0.01288   0.05761   0.07053  -2.54503
   D113      -1.01092  -0.00015  -0.01804  -0.33328  -0.35144  -1.36237
   D114      -3.13567  -0.00009  -0.01864  -0.33199  -0.35071   2.79681
   D115       1.11879  -0.00022  -0.01988  -0.33543  -0.35549   0.76330
   D116       1.10489  -0.00010  -0.01836  -0.33022  -0.34848   0.75642
   D117      -1.01985  -0.00004  -0.01896  -0.32893  -0.34774  -1.36759
   D118      -3.04857  -0.00017  -0.02020  -0.33237  -0.35252   2.88209
   D119      -3.09834  -0.00005  -0.01880  -0.33086  -0.34963   2.83521
   D120       1.06010   0.00001  -0.01941  -0.32958  -0.34890   0.71120
   D121      -0.96862  -0.00012  -0.02064  -0.33301  -0.35368  -1.32231
   D122      -0.17943   0.00033   0.00439   0.09894   0.10332  -0.07610
   D123       2.97604   0.00021   0.00355   0.09053   0.09406   3.07010
   D124       1.94161   0.00029   0.00463   0.09554   0.10012   2.04173
   D125      -1.18611   0.00017   0.00379   0.08714   0.09086  -1.09525
   D126      -2.30516   0.00006   0.00692   0.10123   0.10821  -2.19695
   D127       0.85030  -0.00006   0.00608   0.09283   0.09895   0.94925
   D128      -3.13226  -0.00013  -0.00033  -0.00842  -0.00876  -3.14102
   D129       0.02023  -0.00005  -0.00025  -0.00188  -0.00212   0.01811
   D130      -0.00259  -0.00003   0.00039  -0.00115  -0.00078  -0.00338
   D131      -3.13329   0.00006   0.00048   0.00539   0.00586  -3.12743
   D132       3.13389   0.00005   0.00031   0.00429   0.00466   3.13855
   D133      -0.01418   0.00011   0.00086   0.00790   0.00879  -0.00539
   D134       0.00307  -0.00004  -0.00033  -0.00220  -0.00252   0.00055
   D135       3.13818   0.00002   0.00021   0.00141   0.00162   3.13980
   D136       0.00119   0.00008  -0.00032   0.00412   0.00383   0.00503
   D137      -3.11373  -0.00001   0.00327  -0.00740  -0.00409  -3.11782
   D138       3.13278   0.00001  -0.00039  -0.00189  -0.00229   3.13049
   D139       0.01786  -0.00009   0.00319  -0.01341  -0.01021   0.00765
   D140      -0.00246   0.00009   0.00015   0.00491   0.00506   0.00260
   D141       3.13646   0.00006   0.00062   0.00507   0.00567  -3.14105
   D142      -3.13760   0.00004  -0.00040   0.00132   0.00094  -3.13666
   D143       0.00132   0.00000   0.00007   0.00148   0.00156   0.00288
   D144       0.00079  -0.00011   0.00010  -0.00549  -0.00540  -0.00462
   D145       3.11624  -0.00002  -0.00345   0.00576   0.00228   3.11852
   D146      -3.13808  -0.00007  -0.00038  -0.00566  -0.00603   3.13907
   D147      -0.02263   0.00002  -0.00393   0.00559   0.00164  -0.02098
   D148      -1.20157   0.00020   0.00333  -0.01537  -0.01227  -1.21384
   D149       1.08893  -0.00040  -0.00283  -0.03032  -0.03308   1.05585
   D150       3.03706   0.00001  -0.00543  -0.04497  -0.05033   2.98673
   D151       1.97142   0.00009   0.00757  -0.02891  -0.02154   1.94987
   D152      -2.02127  -0.00051   0.00141  -0.04385  -0.04235  -2.06362
   D153      -0.07314  -0.00010  -0.00119  -0.05850  -0.05960  -0.13274
   D154      -0.35541   0.00037  -0.01024   0.01739   0.00730  -0.34811
   D155       2.08326  -0.00007  -0.00973   0.02337   0.01308   2.09634
   D156       0.53951  -0.00015   0.02752   0.01844   0.04606   0.58557
   D157      -1.81027   0.00048   0.02608   0.03976   0.06607  -1.74420
   D158      -0.22758  -0.00110  -0.01441  -0.06421  -0.07866  -0.30624
   D159      -2.50857  -0.00056  -0.00778  -0.04482  -0.05280  -2.56137
   D160       1.82483  -0.00084  -0.00516  -0.03224  -0.03754   1.78730
   D161       1.96361  -0.00110  -0.01235  -0.06415  -0.07656   1.88705
   D162      -0.31738  -0.00056  -0.00572  -0.04477  -0.05070  -0.36808
   D163      -2.26716  -0.00085  -0.00310  -0.03219  -0.03544  -2.30260
         Item               Value     Threshold  Converged?
 Maximum Force            0.008212     0.000450     NO 
 RMS     Force            0.000786     0.000300     NO 
 Maximum Displacement     0.524014     0.001800     NO 
 RMS     Displacement     0.095123     0.001200     NO 
 Predicted change in Energy=-1.469412D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.799728   -2.972722    2.911402
      2          6           0       -2.225283   -3.909931    1.810191
      3          6           0       -1.074232   -3.280768    1.072933
      4          6           0       -1.060621   -2.304472    0.090584
      5          7           0        0.276830   -3.516811    1.371194
      6          6           0        1.056449   -2.700505    0.593922
      7          7           0        0.266947   -1.938270   -0.184838
      8          6           0       -4.407682   -0.051534    1.071813
      9          6           0       -5.071450    0.882749    0.041054
     10          6           0       -5.062521    0.311724   -1.406388
     11          6           0       -3.652066   -0.035044   -1.842355
     12          8           0       -2.822558    1.006773   -2.006151
     13          8           0       -3.252591   -1.237679   -1.961004
     14          6           0       -1.613348    3.922016    2.908189
     15          6           0       -1.443622    4.320357    1.420274
     16          6           0       -0.495364    3.411493    0.686265
     17          6           0       -0.700624    2.211137    0.025701
     18          7           0        0.888605    3.632844    0.612129
     19          6           0        1.472259    2.588519   -0.056672
     20          7           0        0.529357    1.701784   -0.417702
     21          6           0        5.725878    0.177578    2.192097
     22          6           0        6.087052   -0.141846    0.730464
     23          6           0        4.860713   -0.225493   -0.134935
     24          6           0        3.514561   -0.144205    0.184146
     25          7           0        4.888697   -0.421238   -1.524537
     26          6           0        3.602783   -0.452316   -1.999731
     27          7           0        2.745655   -0.282318   -0.980885
     28          1           0       -3.640262   -3.459743    3.420099
     29          1           0       -3.158623   -2.037157    2.474899
     30          1           0       -2.039644   -2.732889    3.666144
     31          1           0       -3.016526   -4.148152    1.089963
     32          1           0       -1.912515   -4.862069    2.260334
     33          1           0       -1.899660   -1.885302   -0.444621
     34          1           0        0.618009   -4.197239    2.039333
     35          1           0        2.133290   -2.685452    0.613604
     36          1           0       -4.941151   -1.009574    1.122377
     37          1           0       -4.427015    0.404207    2.071342
     38          1           0       -3.363496   -0.256861    0.808820
     39          1           0       -6.114299    1.063059    0.336548
     40          1           0       -4.561705    1.855378    0.043158
     41          1           0       -5.667544   -0.598476   -1.458197
     42          1           0       -5.480397    1.059203   -2.090417
     43          1           0       -2.172209    2.982635    2.990261
     44          1           0       -2.163505    4.700935    3.449418
     45          1           0       -0.641025    3.785594    3.398578
     46          1           0       -2.421144    4.284917    0.925402
     47          1           0       -1.097784    5.361351    1.357920
     48          1           0       -1.633017    1.720955   -0.201479
     49          1           0        1.371119    4.445955    0.974896
     50          1           0        2.526108    2.513742   -0.264451
     51          1           0        5.499813    1.243959    2.317714
     52          1           0        4.861029   -0.409037    2.528083
     53          1           0        6.568592   -0.070776    2.846086
     54          1           0        6.637945   -1.093317    0.691983
     55          1           0        6.765896    0.632608    0.343870
     56          1           0        3.060892    0.015382    1.147951
     57          1           0        5.724391   -0.521621   -2.089024
     58          1           0        3.336995   -0.590844   -3.036017
     59          8           0       -0.755751   -0.146445   -2.276882
     60          1           0       -1.257834   -0.973536   -2.409094
     61          1           0       -1.759215    0.633084   -2.224523
     62         29           0        0.740004   -0.207740   -1.126549
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1692831      0.1009840      0.0839950
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3257.7102034401 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20490 LenP2D=   77708.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.48D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999964    0.008158    0.001744    0.001203 Ang=   0.97 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96362520     A.U. after   19 cycles
            NFock= 19  Conv=0.65D-08     -V/T= 2.0541
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20490 LenP2D=   77708.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000300660    0.000056629    0.000205974
      3        6          -0.000251248    0.000799579   -0.000302698
      4        6          -0.000202960   -0.000150885   -0.000045681
      5        7          -0.000106934   -0.000422259    0.000212905
      6        6          -0.000686089    0.000996189    0.000039880
      7        7           0.001334143   -0.001559923    0.000690447
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000017067    0.000904930   -0.000815999
     10        6           0.000222403    0.000733152    0.000707277
     11        6          -0.001971522   -0.000751624    0.002125177
     12        8          -0.001475863    0.003217003   -0.002081089
     13        8          -0.001020725    0.000207386   -0.000558285
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000665529   -0.000020012   -0.001543394
     16        6          -0.001397170    0.000062819   -0.001915589
     17        6          -0.000382791   -0.000017603    0.000229024
     18        7           0.000141194    0.000080368    0.000932929
     19        6          -0.000297119   -0.000227964   -0.000373252
     20        7           0.001647183    0.000811318    0.000465544
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000161110   -0.001748382   -0.001686644
     23        6           0.000144420   -0.000069151   -0.000980010
     24        6          -0.000250074    0.000499399   -0.000762751
     25        7           0.000271378   -0.000001793   -0.000171783
     26        6          -0.000448595    0.000265691    0.000399261
     27        7           0.000598785   -0.001199279    0.000649134
     28        1           0.000003684    0.000007866   -0.000034579
     29        1           0.000033439    0.000076231   -0.000033676
     30        1          -0.000031159   -0.000036679   -0.000079014
     31        1           0.000044639    0.000082588    0.000094175
     32        1          -0.000038771   -0.000169251   -0.000020772
     33        1           0.000030253    0.000114341    0.000268244
     34        1          -0.000013095   -0.000030824   -0.000074545
     35        1          -0.000009092   -0.000093796    0.000042694
     36        1           0.000578825   -0.000458005    0.000269554
     37        1           0.000006862   -0.000743286    0.000096289
     38        1           0.000879072    0.000000974    0.000583300
     39        1           0.000342872    0.000287825   -0.000911274
     40        1          -0.000187472    0.000132782   -0.000820916
     41        1          -0.000285724   -0.000339972   -0.000323958
     42        1          -0.000038052   -0.000157786   -0.000432717
     43        1           0.000451463   -0.000066642    0.000982726
     44        1          -0.000489859   -0.000712779    0.000339167
     45        1          -0.000282216    0.000712856    0.000494373
     46        1           0.000704862    0.000431506   -0.000523923
     47        1           0.000528503   -0.000342736   -0.000906462
     48        1          -0.000183758    0.000337276    0.000275200
     49        1           0.000030900   -0.000058743   -0.000088439
     50        1           0.000074353    0.000081467    0.000021808
     51        1          -0.001268724   -0.000888531    0.001065836
     52        1           0.001907534    0.000190366    0.000986166
     53        1          -0.000304640    0.001628062    0.000423850
     54        1          -0.000624312   -0.000058358   -0.001292812
     55        1           0.000459812   -0.001123884    0.000056791
     56        1          -0.000481585   -0.000108685   -0.000596738
     57        1          -0.000006258   -0.000078838    0.000091558
     58        1           0.000089967    0.000021848    0.000022944
     59        8           0.012866586    0.004256206    0.000866763
     60        1          -0.003516215   -0.011451372   -0.001408014
     61        1          -0.006017650    0.004000981    0.001761130
     62       29          -0.001524916    0.001931883   -0.002582282
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012866586 RMS     0.001613783

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011266814 RMS     0.001064704
 Search for a local minimum.
 Step number  19 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   17   19   18
 DE=  6.37D-05 DEPred=-1.47D-03 R=-4.33D-02
 Trust test=-4.33D-02 RLast= 1.35D+00 DXMaxT set to 1.50D+00
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.50705.
 Iteration  1 RMS(Cart)=  0.04835990 RMS(Int)=  0.00205965
 Iteration  2 RMS(Cart)=  0.00228926 RMS(Int)=  0.00004427
 Iteration  3 RMS(Cart)=  0.00001016 RMS(Int)=  0.00004344
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004344
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042   0.00000   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066   0.00031   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21175  -0.00027   0.00000   0.00000   0.00000   6.21175
    X8       -8.44796   0.00021   0.00000   0.00000   0.00000  -8.44796
    Y8        1.27809   0.00065   0.00000   0.00000   0.00000   1.27809
    Z8        1.69547  -0.00111   0.00000   0.00000   0.00000   1.69547
   X14       -2.73342   0.00035   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96344   0.00060   0.00000   0.00000   0.00000   8.96344
   Z14        3.83787  -0.00197   0.00000   0.00000   0.00000   3.83787
   X21       10.66066  -0.00015   0.00000   0.00000   0.00000  10.66066
   Y21        0.91711  -0.00172   0.00000   0.00000   0.00000   0.91711
   Z21        4.16703  -0.00262   0.00000   0.00000   0.00000   4.16703
    R1        2.94034  -0.00013  -0.00026   0.00000  -0.00024   2.94010
    R2        2.07221  -0.00002   0.00017   0.00000   0.00016   2.07238
    R3        2.06545   0.00007  -0.00007   0.00000  -0.00006   2.06538
    R4        2.07430  -0.00008  -0.00052   0.00000  -0.00054   2.07376
    R5        2.84359   0.00005   0.00051   0.00000   0.00052   2.84411
    R6        2.07142  -0.00012  -0.00070   0.00000  -0.00070   2.07073
    R7        2.07614   0.00011  -0.00102   0.00000  -0.00102   2.07512
    R8        2.61736   0.00008  -0.00149   0.00000  -0.00147   2.61589
    R9        2.65239  -0.00023  -0.00066   0.00000  -0.00066   2.65172
   R10        2.65397   0.00050   0.00018   0.00000   0.00019   2.65416
   R11        2.04067  -0.00014   0.00127   0.00000   0.00127   2.04194
   R12        2.58990  -0.00005  -0.00123   0.00000  -0.00124   2.58866
   R13        1.91394  -0.00004  -0.00034   0.00000  -0.00034   1.91360
   R14        2.54291  -0.00055  -0.00017   0.00000  -0.00017   2.54275
   R15        2.03547   0.00000  -0.00018   0.00000  -0.00018   2.03529
   R16        3.82889   0.00110   0.00485   0.00000   0.00485   3.83375
   R17        2.91284   0.00300   0.01292   0.00000   0.01285   2.92569
   R18        2.07439   0.00011   0.00164   0.00000   0.00164   2.07603
   R19        2.07623  -0.00035  -0.00052   0.00000  -0.00051   2.07573
   R20        2.07151   0.00072   0.00275   0.00000   0.00278   2.07429
   R21        2.94048  -0.00069  -0.00102   0.00000  -0.00103   2.93945
   R22        2.07643  -0.00044  -0.00167   0.00000  -0.00167   2.07476
   R23        2.07513   0.00014  -0.00045   0.00000  -0.00045   2.07468
   R24        2.86572  -0.00143  -0.00284   0.00000  -0.00282   2.86291
   R25        2.06768   0.00041   0.00082   0.00000   0.00082   2.06850
   R26        2.07116   0.00025   0.00034   0.00000   0.00034   2.07151
   R27        2.53554   0.00177  -0.00599   0.00000  -0.00593   2.52961
   R28        2.40522   0.00111   0.00658   0.00000   0.00669   2.41192
   R29        2.16951   0.00175   0.05541   0.00000   0.05538   2.22489
   R30        3.89559   0.00153  -0.09738   0.00000  -0.09737   3.79822
   R31        2.92839   0.00388   0.00964   0.00000   0.00967   2.93806
   R32        2.07138   0.00001   0.00139   0.00000   0.00137   2.07275
   R33        2.07209  -0.00024   0.00031   0.00000   0.00029   2.07238
   R34        2.07397  -0.00007   0.00145   0.00000   0.00147   2.07544
   R35        2.84339  -0.00087  -0.00171   0.00000  -0.00170   2.84169
   R36        2.07156  -0.00041  -0.00118   0.00000  -0.00118   2.07038
   R37        2.07626   0.00009  -0.00063   0.00000  -0.00063   2.07563
   R38        2.61802  -0.00059  -0.00200   0.00000  -0.00203   2.61600
   R39        2.65226   0.00008  -0.00118   0.00000  -0.00114   2.65113
   R40        2.65162   0.00047   0.00104   0.00000   0.00101   2.65263
   R41        2.03639  -0.00002   0.00001   0.00000   0.00001   2.03640
   R42        2.59007   0.00001  -0.00170   0.00000  -0.00166   2.58841
   R43        1.91373  -0.00005  -0.00036   0.00000  -0.00036   1.91337
   R44        2.53935  -0.00027  -0.00034   0.00000  -0.00035   2.53900
   R45        2.03474   0.00006  -0.00002   0.00000  -0.00002   2.03472
   R46        3.86961   0.00049  -0.00269   0.00000  -0.00270   3.86692
   R47        2.90849   0.00546   0.00397   0.00000   0.00394   2.91243
   R48        2.07358  -0.00077  -0.00035   0.00000  -0.00033   2.07326
   R49        2.07437  -0.00128  -0.00042   0.00000  -0.00039   2.07398
   R50        2.06970  -0.00021   0.00051   0.00000   0.00046   2.07017
   R51        2.84077   0.00135   0.00194   0.00000   0.00199   2.84275
   R52        2.07892  -0.00040  -0.00081   0.00000  -0.00081   2.07811
   R53        2.07875  -0.00038  -0.00179   0.00000  -0.00179   2.07696
   R54        2.61885   0.00027  -0.00037   0.00000  -0.00030   2.61856
   R55        2.65242   0.00028  -0.00081   0.00000  -0.00083   2.65159
   R56        2.65073  -0.00054  -0.00076   0.00000  -0.00070   2.65003
   R57        2.03548  -0.00034   0.00006   0.00000   0.00006   2.03553
   R58        2.59130   0.00023  -0.00118   0.00000  -0.00121   2.59009
   R59        1.91517  -0.00003  -0.00029   0.00000  -0.00029   1.91488
   R60        2.53647  -0.00063  -0.00038   0.00000  -0.00039   2.53609
   R61        2.03856  -0.00005  -0.00018   0.00000  -0.00018   2.03838
   R62        3.80273   0.00024   0.00074   0.00000   0.00079   3.80352
   R63        1.84541   0.01127   0.02138   0.00000   0.02130   1.86670
   R64        2.40326   0.00896  -0.05593   0.00000  -0.05598   2.34728
   R65        3.56768  -0.00023  -0.00238   0.00000  -0.00234   3.56534
    A1        1.92175   0.00001   0.00050   0.00000   0.00049   1.92224
    A2        1.93281   0.00001  -0.00093   0.00000  -0.00094   1.93188
    A3        1.94184  -0.00005  -0.00003   0.00000  -0.00003   1.94181
    A4        1.88992   0.00001   0.00004   0.00000   0.00004   1.88996
    A5        1.88477   0.00003   0.00010   0.00000   0.00011   1.88488
    A6        1.89120   0.00000   0.00035   0.00000   0.00035   1.89155
    A7        1.95769   0.00034   0.00086   0.00000   0.00087   1.95856
    A8        1.90649  -0.00003  -0.00121   0.00000  -0.00121   1.90529
    A9        1.91467  -0.00015  -0.00001   0.00000  -0.00002   1.91465
   A10        1.89769  -0.00011  -0.00077   0.00000  -0.00077   1.89692
   A11        1.92339  -0.00008   0.00073   0.00000   0.00073   1.92412
   A12        1.86123   0.00002   0.00035   0.00000   0.00035   1.86157
   A13        2.27804   0.00090  -0.00037   0.00000  -0.00034   2.27769
   A14        2.16746  -0.00091   0.00060   0.00000   0.00058   2.16804
   A15        1.83361   0.00002   0.00016   0.00000   0.00016   1.83377
   A16        1.90941  -0.00011   0.00025   0.00000   0.00024   1.90965
   A17        2.23635  -0.00004  -0.00171   0.00000  -0.00171   2.23464
   A18        2.13655   0.00015   0.00149   0.00000   0.00149   2.13804
   A19        1.90380  -0.00004  -0.00002   0.00000  -0.00002   1.90378
   A20        2.18636   0.00002   0.00044   0.00000   0.00044   2.18680
   A21        2.19279   0.00002  -0.00038   0.00000  -0.00038   2.19241
   A22        1.90906   0.00030   0.00038   0.00000   0.00039   1.90946
   A23        2.17324  -0.00024  -0.00054   0.00000  -0.00054   2.17270
   A24        2.20088  -0.00006   0.00014   0.00000   0.00014   2.20102
   A25        1.86858  -0.00016  -0.00071   0.00000  -0.00071   1.86787
   A26        2.13477   0.00008  -0.00085   0.00000  -0.00082   2.13395
   A27        2.23418   0.00001   0.00248   0.00000   0.00246   2.23664
   A28        1.92893   0.00073   0.00352   0.00000   0.00354   1.93247
   A29        1.92768   0.00059   0.00140   0.00000   0.00142   1.92910
   A30        1.94259   0.00050   0.00403   0.00000   0.00405   1.94664
   A31        1.88763  -0.00061  -0.00504   0.00000  -0.00505   1.88259
   A32        1.88651  -0.00061  -0.00155   0.00000  -0.00156   1.88496
   A33        1.88885  -0.00068  -0.00286   0.00000  -0.00288   1.88597
   A34        1.97920  -0.00025   0.00157   0.00000   0.00157   1.98077
   A35        1.90533   0.00077   0.00381   0.00000   0.00380   1.90913
   A36        1.91313   0.00043   0.00671   0.00000   0.00672   1.91984
   A37        1.89212  -0.00061  -0.00808   0.00000  -0.00808   1.88404
   A38        1.90092  -0.00017  -0.00262   0.00000  -0.00260   1.89832
   A39        1.86994  -0.00019  -0.00187   0.00000  -0.00183   1.86811
   A40        1.93550  -0.00162  -0.00870   0.00000  -0.00862   1.92689
   A41        1.92426   0.00065   0.00436   0.00000   0.00435   1.92861
   A42        1.90508   0.00068   0.00090   0.00000   0.00091   1.90599
   A43        1.88648   0.00032   0.00258   0.00000   0.00254   1.88902
   A44        1.90831   0.00037  -0.00328   0.00000  -0.00329   1.90502
   A45        1.90388  -0.00039   0.00416   0.00000   0.00418   1.90806
   A46        2.01812  -0.00113   0.00505   0.00000   0.00495   2.02307
   A47        2.13504  -0.00016  -0.00579   0.00000  -0.00583   2.12921
   A48        2.12733   0.00129   0.00123   0.00000   0.00140   2.12873
   A49        1.92101  -0.00112  -0.00676   0.00000  -0.00664   1.91437
   A50        1.77511   0.00253   0.00119   0.00000   0.00139   1.77650
   A51        1.92626   0.00118   0.00496   0.00000   0.00497   1.93123
   A52        1.92441   0.00044  -0.00088   0.00000  -0.00089   1.92352
   A53        1.94330   0.00045   0.00249   0.00000   0.00248   1.94577
   A54        1.89232  -0.00085  -0.00289   0.00000  -0.00287   1.88945
   A55        1.88780  -0.00073  -0.00189   0.00000  -0.00188   1.88591
   A56        1.88837  -0.00057  -0.00211   0.00000  -0.00211   1.88626
   A57        1.96292   0.00048  -0.00064   0.00000  -0.00062   1.96230
   A58        1.90443   0.00049   0.00372   0.00000   0.00370   1.90813
   A59        1.90977   0.00051   0.00517   0.00000   0.00519   1.91496
   A60        1.89888  -0.00076  -0.00610   0.00000  -0.00611   1.89277
   A61        1.92437  -0.00053  -0.00060   0.00000  -0.00060   1.92377
   A62        1.86053  -0.00023  -0.00171   0.00000  -0.00169   1.85884
   A63        2.29505  -0.00008  -0.00098   0.00000  -0.00103   2.29402
   A64        2.15549  -0.00022  -0.00032   0.00000  -0.00026   2.15523
   A65        1.83129   0.00029   0.00107   0.00000   0.00106   1.83235
   A66        1.91273  -0.00024  -0.00130   0.00000  -0.00131   1.91143
   A67        2.24316  -0.00034  -0.00241   0.00000  -0.00240   2.24075
   A68        2.12551   0.00058   0.00377   0.00000   0.00377   2.12928
   A69        1.90235  -0.00012   0.00039   0.00000   0.00039   1.90274
   A70        2.18650   0.00013   0.00013   0.00000   0.00012   2.18662
   A71        2.19404  -0.00001  -0.00062   0.00000  -0.00062   2.19342
   A72        1.91250  -0.00005  -0.00063   0.00000  -0.00067   1.91183
   A73        2.16985  -0.00007   0.00011   0.00000   0.00013   2.16999
   A74        2.20074   0.00013   0.00051   0.00000   0.00053   2.20127
   A75        1.86569   0.00012   0.00049   0.00000   0.00055   1.86624
   A76        2.13894  -0.00030  -0.00164   0.00000  -0.00161   2.13732
   A77        2.26033   0.00016  -0.00407   0.00000  -0.00386   2.25647
   A78        1.93773   0.00132   0.00325   0.00000   0.00325   1.94098
   A79        1.94405   0.00092  -0.00206   0.00000  -0.00207   1.94198
   A80        1.91712   0.00126   0.00137   0.00000   0.00140   1.91852
   A81        1.89862  -0.00116  -0.00182   0.00000  -0.00186   1.89676
   A82        1.88655  -0.00128  -0.00164   0.00000  -0.00162   1.88493
   A83        1.87787  -0.00123   0.00081   0.00000   0.00081   1.87868
   A84        1.94638   0.00392   0.00565   0.00000   0.00578   1.95215
   A85        1.90734  -0.00025  -0.00035   0.00000  -0.00039   1.90695
   A86        1.90970  -0.00071  -0.00043   0.00000  -0.00046   1.90923
   A87        1.91798  -0.00140  -0.00246   0.00000  -0.00249   1.91548
   A88        1.91802  -0.00182  -0.00111   0.00000  -0.00114   1.91688
   A89        1.86250   0.00008  -0.00165   0.00000  -0.00164   1.86086
   A90        2.28711   0.00173   0.00273   0.00000   0.00285   2.28997
   A91        2.16691  -0.00113  -0.00324   0.00000  -0.00336   2.16355
   A92        1.82915  -0.00061   0.00049   0.00000   0.00048   1.82964
   A93        1.91289   0.00036  -0.00052   0.00000  -0.00055   1.91234
   A94        2.24443   0.00053   0.00073   0.00000   0.00074   2.24518
   A95        2.12573  -0.00089  -0.00016   0.00000  -0.00015   2.12558
   A96        1.90450   0.00017  -0.00030   0.00000  -0.00028   1.90422
   A97        2.19160  -0.00013   0.00053   0.00000   0.00053   2.19212
   A98        2.18708  -0.00003  -0.00024   0.00000  -0.00025   2.18683
   A99        1.91019  -0.00009   0.00025   0.00000   0.00029   1.91048
   A100       2.17348  -0.00004  -0.00065   0.00000  -0.00067   2.17281
   A101       2.19951   0.00012   0.00040   0.00000   0.00038   2.19989
   A102       1.86803   0.00016   0.00009   0.00000   0.00007   1.86810
   A103       2.21782  -0.00126   0.00157   0.00000   0.00175   2.21957
   A104       2.19717   0.00110  -0.00174   0.00000  -0.00190   2.19527
   A105       1.69012  -0.00055  -0.01045   0.00000  -0.01070   1.67942
   A106       2.05142   0.00094   0.01736   0.00000   0.01748   2.06890
   A107       2.23947  -0.00049  -0.00493   0.00000  -0.00476   2.23471
   A108       2.18536  -0.00269   0.03096   0.00000   0.03077   2.21613
   A109       2.78810   0.00045  -0.01449   0.00000  -0.01449   2.77361
   A110       2.22881  -0.00022   0.01300   0.00000   0.01294   2.24175
   A111       1.73899  -0.00098  -0.00997   0.00000  -0.01006   1.72894
   A112       1.69708   0.00046  -0.00409   0.00000  -0.00402   1.69306
   A113       1.68306  -0.00028  -0.00096   0.00000  -0.00085   1.68221
   A114       1.67010   0.00022   0.00253   0.00000   0.00253   1.67263
   A115       2.55885   0.00085   0.00752   0.00000   0.00745   2.56629
    D1        3.13288   0.00000  -0.00120   0.00000  -0.00121   3.13168
    D2        1.02761  -0.00006   0.00004   0.00000   0.00003   1.02764
    D3       -1.00670   0.00002   0.00032   0.00000   0.00031  -1.00639
    D4        1.04321  -0.00002  -0.00098   0.00000  -0.00097   1.04223
    D5       -1.06206  -0.00008   0.00026   0.00000   0.00026  -1.06180
    D6       -3.09638   0.00000   0.00054   0.00000   0.00055  -3.09583
    D7       -1.06128   0.00001  -0.00078   0.00000  -0.00077  -1.06204
    D8        3.11664  -0.00005   0.00046   0.00000   0.00047   3.11711
    D9        1.08232   0.00004   0.00075   0.00000   0.00075   1.08308
   D10       -1.33547  -0.00024   0.00051   0.00000   0.00050  -1.33497
   D11        1.69416  -0.00015   0.00606   0.00000   0.00604   1.70021
   D12        0.77489  -0.00014  -0.00098   0.00000  -0.00099   0.77390
   D13       -2.47867  -0.00004   0.00457   0.00000   0.00456  -2.47411
   D14        2.80905  -0.00023  -0.00060   0.00000  -0.00060   2.80845
   D15       -0.44450  -0.00013   0.00495   0.00000   0.00494  -0.43956
   D16        3.02780   0.00002   0.00486   0.00000   0.00486   3.03266
   D17       -0.15854   0.00009   0.00561   0.00000   0.00561  -0.15293
   D18       -0.01793   0.00000   0.00009   0.00000   0.00008  -0.01785
   D19        3.07891   0.00007   0.00083   0.00000   0.00083   3.07974
   D20       -3.04829   0.00003  -0.00195   0.00000  -0.00194  -3.05023
   D21        0.11553  -0.00008  -0.00388   0.00000  -0.00388   0.11165
   D22        0.00524   0.00018   0.00238   0.00000   0.00239   0.00763
   D23       -3.11413   0.00006   0.00045   0.00000   0.00045  -3.11368
   D24        0.02434  -0.00017  -0.00255   0.00000  -0.00254   0.02180
   D25       -2.82051   0.00006  -0.00595   0.00000  -0.00593  -2.82644
   D26       -3.07556  -0.00023  -0.00314   0.00000  -0.00315  -3.07871
   D27        0.36277   0.00000  -0.00655   0.00000  -0.00654   0.35623
   D28        0.00992  -0.00029  -0.00409   0.00000  -0.00409   0.00582
   D29       -3.12921  -0.00007  -0.00180   0.00000  -0.00180  -3.13101
   D30        3.12918  -0.00017  -0.00214   0.00000  -0.00213   3.12705
   D31       -0.00995   0.00004   0.00015   0.00000   0.00016  -0.00979
   D32       -0.02076   0.00028   0.00404   0.00000   0.00404  -0.01671
   D33        2.80181   0.00004   0.00691   0.00000   0.00691   2.80872
   D34        3.11832   0.00006   0.00170   0.00000   0.00171   3.12003
   D35       -0.34230  -0.00018   0.00457   0.00000   0.00457  -0.33772
   D36        1.18943   0.00030  -0.00815   0.00000  -0.00822   1.18121
   D37        3.03867  -0.00099  -0.01304   0.00000  -0.01292   3.02575
   D38       -0.60774  -0.00029  -0.01208   0.00000  -0.01219  -0.61993
   D39       -1.58949   0.00062  -0.01156   0.00000  -0.01162  -1.60111
   D40        0.25976  -0.00068  -0.01645   0.00000  -0.01632   0.24343
   D41        2.89653   0.00003  -0.01549   0.00000  -0.01559   2.88094
   D42       -1.06845   0.00038   0.05707   0.00000   0.05708  -1.01137
   D43        1.04305  -0.00002   0.05050   0.00000   0.05052   1.09357
   D44        3.08632   0.00045   0.05440   0.00000   0.05440   3.14072
   D45        3.12658   0.00030   0.06019   0.00000   0.06018  -3.09643
   D46       -1.04511  -0.00010   0.05362   0.00000   0.05362  -0.99149
   D47        0.99816   0.00037   0.05752   0.00000   0.05751   1.05566
   D48        1.02801   0.00043   0.06019   0.00000   0.06019   1.08820
   D49        3.13951   0.00003   0.05362   0.00000   0.05362  -3.09005
   D50       -1.10041   0.00050   0.05751   0.00000   0.05751  -1.04290
   D51       -0.96456   0.00015  -0.01623   0.00000  -0.01626  -0.98082
   D52        1.12416  -0.00007  -0.01581   0.00000  -0.01581   1.10835
   D53       -3.06802   0.00027  -0.00739   0.00000  -0.00741  -3.07542
   D54       -3.08348  -0.00024  -0.01635   0.00000  -0.01637  -3.09985
   D55       -0.99476  -0.00045  -0.01593   0.00000  -0.01593  -1.01069
   D56        1.09625  -0.00011  -0.00751   0.00000  -0.00752   1.08873
   D57        1.17065   0.00041  -0.00845   0.00000  -0.00846   1.16219
   D58       -3.02381   0.00020  -0.00804   0.00000  -0.00801  -3.03183
   D59       -0.93281   0.00053   0.00039   0.00000   0.00039  -0.93241
   D60       -1.17838  -0.00002  -0.02785   0.00000  -0.02784  -1.20622
   D61        1.88572   0.00004  -0.01999   0.00000  -0.01995   1.86577
   D62        2.99362  -0.00004  -0.02954   0.00000  -0.02956   2.96407
   D63       -0.22546   0.00002  -0.02168   0.00000  -0.02167  -0.24713
   D64        0.92316   0.00004  -0.03417   0.00000  -0.03418   0.88897
   D65       -2.29593   0.00010  -0.02631   0.00000  -0.02630  -2.32222
   D66        3.03602  -0.00092  -0.01037   0.00000  -0.01034   3.02567
   D67       -0.02846  -0.00092  -0.01793   0.00000  -0.01788  -0.04634
   D68       -3.06022   0.00037   0.00762   0.00000   0.00752  -3.05271
   D69       -0.00092   0.00033   0.01609   0.00000   0.01601   0.01508
   D70       -0.35416   0.00036   0.02281   0.00000   0.02281  -0.33135
   D71        0.28164  -0.00015  -0.00836   0.00000  -0.00843   0.27321
   D72       -1.22601   0.00046   0.10361   0.00000   0.10363  -1.12238
   D73        0.88273   0.00015   0.09804   0.00000   0.09806   0.98079
   D74        2.91225   0.00044   0.10106   0.00000   0.10107   3.01333
   D75        2.96698   0.00048   0.10461   0.00000   0.10460   3.07158
   D76       -1.20746   0.00017   0.09904   0.00000   0.09903  -1.10843
   D77        0.82206   0.00046   0.10207   0.00000   0.10204   0.92410
   D78        0.87075   0.00062   0.10622   0.00000   0.10623   0.97697
   D79        2.97948   0.00031   0.10066   0.00000   0.10066   3.08014
   D80       -1.27418   0.00060   0.10368   0.00000   0.10367  -1.17050
   D81        1.52116  -0.00014  -0.00949   0.00000  -0.00953   1.51164
   D82       -1.55566   0.00016  -0.00426   0.00000  -0.00429  -1.55995
   D83       -0.59076  -0.00054  -0.00960   0.00000  -0.00961  -0.60037
   D84        2.61561  -0.00024  -0.00436   0.00000  -0.00437   2.61123
   D85       -2.62532   0.00047  -0.00370   0.00000  -0.00370  -2.62902
   D86        0.58105   0.00077   0.00153   0.00000   0.00153   0.58258
   D87       -3.06709   0.00018   0.00261   0.00000   0.00261  -3.06448
   D88        0.13856   0.00008   0.00141   0.00000   0.00141   0.13998
   D89        0.01862  -0.00009  -0.00194   0.00000  -0.00193   0.01668
   D90       -3.05892  -0.00020  -0.00314   0.00000  -0.00313  -3.06205
   D91        3.08021  -0.00010  -0.00126   0.00000  -0.00125   3.07896
   D92       -0.08629  -0.00018  -0.00516   0.00000  -0.00515  -0.09145
   D93       -0.01118   0.00014   0.00287   0.00000   0.00287  -0.00832
   D94        3.10549   0.00006  -0.00103   0.00000  -0.00103   3.10446
   D95       -0.01944   0.00000   0.00030   0.00000   0.00029  -0.01915
   D96        2.93584  -0.00002  -0.02353   0.00000  -0.02349   2.91235
   D97        3.06320   0.00006   0.00116   0.00000   0.00114   3.06434
   D98       -0.26470   0.00004  -0.02267   0.00000  -0.02264  -0.28734
   D99       -0.00059  -0.00015  -0.00282   0.00000  -0.00283  -0.00342
   D100       3.12702  -0.00002  -0.00326   0.00000  -0.00326   3.12376
   D101      -3.11713  -0.00007   0.00108   0.00000   0.00107  -3.11606
   D102       0.01048   0.00005   0.00064   0.00000   0.00065   0.01113
   D103       0.01207   0.00009   0.00155   0.00000   0.00156   0.01364
   D104      -2.92574   0.00018   0.02710   0.00000   0.02714  -2.89860
   D105      -3.11523  -0.00004   0.00201   0.00000   0.00200  -3.11323
   D106       0.23014   0.00006   0.02756   0.00000   0.02758   0.25772
   D107      -0.98170  -0.00066  -0.00753   0.00000  -0.00752  -0.98922
   D108      -2.85725   0.00095   0.00185   0.00000   0.00182  -2.85543
   D109       0.82835   0.00005  -0.00688   0.00000  -0.00685   0.82151
   D110       1.92810  -0.00072  -0.03642   0.00000  -0.03645   1.89165
   D111       0.05255   0.00089  -0.02703   0.00000  -0.02710   0.02545
   D112      -2.54503  -0.00001  -0.03576   0.00000  -0.03577  -2.58080
   D113      -1.36237   0.00107   0.17820   0.00000   0.17823  -1.18414
   D114       2.79681   0.00043   0.17783   0.00000   0.17784   2.97465
   D115       0.76330   0.00088   0.18025   0.00000   0.18029   0.94360
   D116       0.75642   0.00114   0.17669   0.00000   0.17667   0.93308
   D117      -1.36759   0.00050   0.17632   0.00000   0.17628  -1.19131
   D118       2.88209   0.00095   0.17875   0.00000   0.17873   3.06082
   D119       2.83521   0.00102   0.17728   0.00000   0.17728   3.01249
   D120       0.71120   0.00038   0.17691   0.00000   0.17689   0.88809
   D121      -1.32231   0.00083   0.17933   0.00000   0.17934  -1.14296
   D122      -0.07610  -0.00008  -0.05239   0.00000  -0.05239  -0.12850
   D123       3.07010  -0.00026  -0.04769   0.00000  -0.04769   3.02241
   D124       2.04173   0.00126  -0.05077   0.00000  -0.05075   1.99098
   D125      -1.09525   0.00107  -0.04607   0.00000  -0.04605  -1.14130
   D126      -2.19695  -0.00055  -0.05487   0.00000  -0.05488  -2.25183
   D127       0.94925  -0.00073  -0.05017   0.00000  -0.05018   0.89907
   D128      -3.14102  -0.00004   0.00444   0.00000   0.00444  -3.13658
   D129       0.01811  -0.00011   0.00107   0.00000   0.00107   0.01918
   D130      -0.00338   0.00012   0.00040   0.00000   0.00040  -0.00297
   D131      -3.12743   0.00004  -0.00297   0.00000  -0.00297  -3.13040
   D132       3.13855   0.00010  -0.00236   0.00000  -0.00238   3.13617
   D133      -0.00539   0.00013  -0.00446   0.00000  -0.00447  -0.00986
   D134       0.00055  -0.00005   0.00128   0.00000   0.00127   0.00182
   D135       3.13980  -0.00002  -0.00082   0.00000  -0.00082   3.13898
   D136       0.00503  -0.00015  -0.00194   0.00000  -0.00195   0.00308
   D137      -3.11782  -0.00018   0.00207   0.00000   0.00206  -3.11576
   D138       3.13049  -0.00006   0.00116   0.00000   0.00116   3.13165
   D139       0.00765  -0.00009   0.00518   0.00000   0.00517   0.01282
   D140       0.00260  -0.00004  -0.00256   0.00000  -0.00256   0.00003
   D141      -3.14105   0.00003  -0.00288   0.00000  -0.00287   3.13926
   D142      -3.13666  -0.00007  -0.00048   0.00000  -0.00048  -3.13714
   D143       0.00288   0.00001  -0.00079   0.00000  -0.00079   0.00209
   D144      -0.00462   0.00012   0.00274   0.00000   0.00274  -0.00187
   D145       3.11852   0.00012  -0.00115   0.00000  -0.00115   3.11737
   D146       3.13907   0.00004   0.00306   0.00000   0.00306  -3.14106
   D147      -0.02098   0.00004  -0.00083   0.00000  -0.00083  -0.02181
   D148      -1.21384   0.00015   0.00622   0.00000   0.00627  -1.20757
   D149       1.05585  -0.00046   0.01677   0.00000   0.01675   1.07260
   D150       2.98673   0.00010   0.02552   0.00000   0.02551   3.01224
   D151       1.94987   0.00013   0.01092   0.00000   0.01097   1.96084
   D152      -2.06362  -0.00048   0.02147   0.00000   0.02145  -2.04217
   D153      -0.13274   0.00007   0.03022   0.00000   0.03020  -0.10254
   D154      -0.34811   0.00031  -0.00370   0.00000  -0.00374  -0.35185
   D155       2.09634  -0.00013  -0.00663   0.00000  -0.00651   2.08983
   D156       0.58557   0.00029  -0.02336   0.00000  -0.02337   0.56220
   D157      -1.74420  -0.00007  -0.03350   0.00000  -0.03355  -1.77775
   D158      -0.30624  -0.00051   0.03988   0.00000   0.03989  -0.26635
   D159      -2.56137  -0.00044   0.02677   0.00000   0.02683  -2.53455
   D160       1.78730  -0.00085   0.01903   0.00000   0.01906   1.80636
   D161       1.88705  -0.00080   0.03882   0.00000   0.03882   1.92587
   D162      -0.36808  -0.00074   0.02571   0.00000   0.02575  -0.34233
   D163      -2.30260  -0.00114   0.01797   0.00000   0.01799  -2.28461
         Item               Value     Threshold  Converged?
 Maximum Force            0.011271     0.000450     NO 
 RMS     Force            0.001061     0.000300     NO 
 Maximum Displacement     0.266797     0.001800     NO 
 RMS     Displacement     0.048317     0.001200     NO 
 Predicted change in Energy=-7.427144D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.769263   -3.019100    2.911614
      2          6           0       -2.204752   -3.936197    1.788721
      3          6           0       -1.061463   -3.293753    1.050282
      4          6           0       -1.058903   -2.301216    0.085367
      5          7           0        0.292589   -3.538515    1.325411
      6          6           0        1.063233   -2.709251    0.554087
      7          7           0        0.265680   -1.933570   -0.202730
      8          6           0       -4.399207   -0.103891    1.081919
      9          6           0       -5.051301    0.869772    0.070138
     10          6           0       -5.058634    0.333453   -1.389947
     11          6           0       -3.650594   -0.004052   -1.835698
     12          8           0       -2.827118    1.036690   -2.010714
     13          8           0       -3.251422   -1.209954   -1.960124
     14          6           0       -1.629519    3.883487    2.925643
     15          6           0       -1.434936    4.319904    1.446140
     16          6           0       -0.490489    3.417498    0.701173
     17          6           0       -0.703372    2.233521    0.016163
     18          7           0        0.896059    3.624034    0.646404
     19          6           0        1.474851    2.588764   -0.038704
     20          7           0        0.525958    1.719870   -0.425783
     21          6           0        5.733955    0.190716    2.190429
     22          6           0        6.076422   -0.172225    0.732260
     23          6           0        4.847265   -0.233966   -0.132807
     24          6           0        3.501217   -0.155778    0.186805
     25          7           0        4.876414   -0.405996   -1.525075
     26          6           0        3.591481   -0.425096   -2.001699
     27          7           0        2.733601   -0.273217   -0.980893
     28          1           0       -3.605080   -3.515091    3.419603
     29          1           0       -3.132342   -2.076491    2.494227
     30          1           0       -2.002394   -2.792150    3.663055
     31          1           0       -3.003082   -4.161050    1.072588
     32          1           0       -1.888062   -4.895718    2.218678
     33          1           0       -1.905918   -1.871029   -0.429506
     34          1           0        0.641417   -4.231325    1.976380
     35          1           0        2.140163   -2.696277    0.560970
     36          1           0       -4.912981   -1.074902    1.073442
     37          1           0       -4.461093    0.301186    2.101047
     38          1           0       -3.340841   -0.278085    0.848695
     39          1           0       -6.091373    1.060002    0.365913
     40          1           0       -4.529764    1.835677    0.088981
     41          1           0       -5.667365   -0.573399   -1.462188
     42          1           0       -5.471713    1.101475   -2.054138
     43          1           0       -2.109129    2.898465    2.978524
     44          1           0       -2.266142    4.604334    3.452661
     45          1           0       -0.670156    3.823925    3.456949
     46          1           0       -2.403330    4.306977    0.933910
     47          1           0       -1.076614    5.357555    1.409901
     48          1           0       -1.640489    1.760066   -0.226553
     49          1           0        1.383695    4.424588    1.029163
     50          1           0        2.529601    2.507861   -0.239436
     51          1           0        5.370436    1.222980    2.267638
     52          1           0        4.969682   -0.482534    2.599254
     53          1           0        6.627330    0.098645    2.817717
     54          1           0        6.594244   -1.142154    0.711901
     55          1           0        6.780348    0.568491    0.327534
     56          1           0        3.046444   -0.014356    1.152958
     57          1           0        5.712140   -0.497525   -2.090745
     58          1           0        3.327092   -0.542611   -3.040834
     59          8           0       -0.772459   -0.132679   -2.273491
     60          1           0       -1.305480   -0.955542   -2.394196
     61          1           0       -1.737712    0.647893   -2.230271
     62         29           0        0.728221   -0.190211   -1.131443
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1689179      0.1012987      0.0841119
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3258.6622844638 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20501 LenP2D=   77737.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.47D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Lowest energy guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992    0.003987    0.000868    0.000563 Ang=   0.47 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991   -0.004169   -0.000877   -0.000642 Ang=  -0.49 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96441101     A.U. after   13 cycles
            NFock= 13  Conv=0.38D-08     -V/T= 2.0541
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20501 LenP2D=   77737.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000322086    0.000431378    0.000092240
      3        6          -0.000682008    0.000189461    0.000202996
      4        6          -0.000757663    0.000367161   -0.000813396
      5        7          -0.000168485   -0.000293654    0.000675528
      6        6          -0.000190801    0.000713360   -0.000449079
      7        7           0.001170586   -0.000761550    0.000685695
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000355478   -0.001210842    0.000980828
     10        6           0.001285076    0.000697365    0.000594629
     11        6          -0.001743618   -0.002570066    0.000408231
     12        8           0.000224022    0.002650609   -0.001503518
     13        8          -0.000478534    0.001117661   -0.000207285
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000040543   -0.001018727    0.000519513
     16        6          -0.000618450    0.000811828   -0.000826034
     17        6          -0.000199003   -0.000399999   -0.000029007
     18        7           0.000473311    0.000616532    0.000588816
     19        6          -0.000012546   -0.000454322   -0.000403329
     20        7           0.001038374   -0.000052054    0.000450476
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000692134   -0.000594415   -0.000604479
     23        6           0.000810112   -0.000235424    0.000309532
     24        6          -0.000077360    0.000410140   -0.000135897
     25        7           0.000342041    0.000006695   -0.000216218
     26        6          -0.000685897   -0.000099929   -0.000051878
     27        7           0.000143387   -0.000685993    0.000235525
     28        1           0.000065719    0.000001694   -0.000096804
     29        1          -0.000030382    0.000164210    0.000004958
     30        1           0.000071814    0.000058063    0.000058034
     31        1          -0.000113051   -0.000094901   -0.000062147
     32        1           0.000101277   -0.000427984    0.000114093
     33        1           0.000539444   -0.000117186    0.000330745
     34        1          -0.000020953   -0.000102064    0.000083147
     35        1           0.000016856   -0.000122122   -0.000025639
     36        1           0.000478824    0.000145732   -0.000465540
     37        1           0.000082140   -0.000021159   -0.000070014
     38        1          -0.000104801    0.000304553    0.000020191
     39        1          -0.000055521    0.000325327    0.000339914
     40        1           0.000292180    0.000121256   -0.000056870
     41        1          -0.000199647    0.000213968   -0.000140836
     42        1          -0.000374531   -0.000280244   -0.000120497
     43        1           0.000367082    0.000268450   -0.000018133
     44        1          -0.000075233   -0.000411060    0.000063970
     45        1          -0.000433989    0.000429242   -0.000231354
     46        1          -0.000175119    0.000355840    0.000080946
     47        1           0.000355515    0.000129327   -0.000119310
     48        1          -0.000135373   -0.000074517   -0.000018116
     49        1           0.000063260    0.000109380   -0.000010532
     50        1           0.000045325   -0.000006169    0.000108978
     51        1          -0.000471729   -0.000492594    0.000490898
     52        1           0.000843721    0.000232448    0.000484833
     53        1          -0.000450594    0.000730272    0.000081959
     54        1          -0.000104239   -0.000214242   -0.000627859
     55        1           0.000510535   -0.000267003   -0.000248412
     56        1          -0.000195291   -0.000014976   -0.000277515
     57        1           0.000143557   -0.000081526    0.000062288
     58        1          -0.000002892   -0.000029614   -0.000019280
     59        8           0.006705909   -0.002021785    0.000033252
     60        1           0.001480998   -0.004776836   -0.001015949
     61        1          -0.006646852    0.004405696    0.001821098
     62       29          -0.000965983    0.001210998   -0.001756582
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006705909 RMS     0.001023911

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008413698 RMS     0.000618588
 Search for a local minimum.
 Step number  20 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   18   20
 ITU=  0 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00218   0.00245   0.00305   0.00338   0.00390
     Eigenvalues ---    0.00417   0.00569   0.00757   0.00810   0.00889
     Eigenvalues ---    0.01203   0.01565   0.01629   0.01672   0.01741
     Eigenvalues ---    0.01777   0.01991   0.02154   0.02187   0.02246
     Eigenvalues ---    0.02314   0.02325   0.02326   0.02351   0.02369
     Eigenvalues ---    0.02397   0.02485   0.02493   0.02570   0.02587
     Eigenvalues ---    0.02613   0.02698   0.02726   0.02729   0.03029
     Eigenvalues ---    0.03464   0.03882   0.04029   0.04062   0.04175
     Eigenvalues ---    0.04358   0.04628   0.04840   0.05155   0.05311
     Eigenvalues ---    0.05392   0.05432   0.05444   0.05475   0.05481
     Eigenvalues ---    0.05486   0.05549   0.05581   0.05594   0.05598
     Eigenvalues ---    0.05637   0.05983   0.07591   0.07936   0.08514
     Eigenvalues ---    0.08883   0.09312   0.09352   0.09495   0.10162
     Eigenvalues ---    0.10896   0.11275   0.12239   0.12641   0.12651
     Eigenvalues ---    0.12828   0.12878   0.12929   0.14077   0.14391
     Eigenvalues ---    0.14900   0.15814   0.15922   0.15935   0.15980
     Eigenvalues ---    0.15990   0.15993   0.15995   0.15997   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16003   0.16006   0.16014   0.16036   0.16066
     Eigenvalues ---    0.16132   0.16413   0.16464   0.19142   0.19875
     Eigenvalues ---    0.21764   0.22147   0.22264   0.22522   0.22720
     Eigenvalues ---    0.22772   0.22814   0.23023   0.23262   0.23483
     Eigenvalues ---    0.24392   0.24514   0.24918   0.25028   0.25367
     Eigenvalues ---    0.27772   0.28743   0.28998   0.29154   0.29207
     Eigenvalues ---    0.30585   0.31086   0.32202   0.32786   0.33051
     Eigenvalues ---    0.35299   0.37138   0.37179   0.37208   0.37221
     Eigenvalues ---    0.37225   0.37228   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37231
     Eigenvalues ---    0.37234   0.37235   0.37239   0.37245   0.37279
     Eigenvalues ---    0.37311   0.37447   0.37694   0.42981   0.43503
     Eigenvalues ---    0.43641   0.44933   0.46930   0.47081   0.47586
     Eigenvalues ---    0.47688   0.47689   0.47811   0.50514   0.50665
     Eigenvalues ---    0.51005   0.57128   0.58320   0.58590   0.59683
     Eigenvalues ---    0.59802   0.59924   0.72358   0.752341000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.07868992D-03 EMin= 2.17723038D-03
 Quartic linear search produced a step of -0.00052.
 Iteration  1 RMS(Cart)=  0.03807468 RMS(Int)=  0.00060122
 Iteration  2 RMS(Cart)=  0.00084566 RMS(Int)=  0.00003925
 Iteration  3 RMS(Cart)=  0.00000038 RMS(Int)=  0.00003925
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042   0.00014   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066   0.00032   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21175  -0.00015   0.00000   0.00000   0.00000   6.21175
    X8       -8.44796   0.00069   0.00000   0.00000   0.00000  -8.44796
    Y8        1.27809  -0.00044   0.00000   0.00000   0.00000   1.27809
    Z8        1.69547   0.00076   0.00000   0.00000   0.00000   1.69547
   X14       -2.73342   0.00003   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96344  -0.00006   0.00000   0.00000   0.00000   8.96344
   Z14        3.83787  -0.00028   0.00000   0.00000   0.00000   3.83787
   X21       10.66066  -0.00007   0.00000   0.00000   0.00000  10.66066
   Y21        0.91711  -0.00054   0.00000   0.00000   0.00000   0.91711
   Z21        4.16703  -0.00103   0.00000   0.00000   0.00000   4.16703
    R1        2.94010   0.00000   0.00000   0.00010   0.00009   2.94020
    R2        2.07238  -0.00010   0.00000  -0.00014  -0.00014   2.07224
    R3        2.06538   0.00014   0.00000   0.00025   0.00024   2.06562
    R4        2.07376   0.00010   0.00000   0.00033   0.00034   2.07410
    R5        2.84411  -0.00003   0.00000  -0.00056  -0.00057   2.84354
    R6        2.07073   0.00015   0.00000   0.00051   0.00051   2.07123
    R7        2.07512   0.00043   0.00000   0.00107   0.00107   2.07619
    R8        2.61589   0.00064   0.00000   0.00173   0.00170   2.61759
    R9        2.65172   0.00015   0.00000  -0.00001   0.00000   2.65172
   R10        2.65416   0.00055   0.00000   0.00078   0.00077   2.65493
   R11        2.04194  -0.00063   0.00000  -0.00127  -0.00127   2.04067
   R12        2.58866   0.00064   0.00000   0.00075   0.00076   2.58941
   R13        1.91360   0.00012   0.00000   0.00031   0.00031   1.91391
   R14        2.54275  -0.00035   0.00000  -0.00031  -0.00031   2.54244
   R15        2.03529   0.00002   0.00000   0.00027   0.00027   2.03556
   R16        3.83375   0.00075   0.00000  -0.00010  -0.00011   3.83363
   R17        2.92569  -0.00152   0.00001  -0.00740  -0.00736   2.91833
   R18        2.07603  -0.00044   0.00000  -0.00156  -0.00155   2.07448
   R19        2.07573  -0.00007   0.00000  -0.00024  -0.00025   2.07547
   R20        2.07429  -0.00018   0.00000  -0.00134  -0.00134   2.07295
   R21        2.93945   0.00004   0.00000  -0.00126  -0.00125   2.93820
   R22        2.07476   0.00021   0.00000   0.00060   0.00060   2.07536
   R23        2.07468   0.00027   0.00000  -0.00044  -0.00044   2.07424
   R24        2.86291  -0.00001   0.00000   0.00341   0.00340   2.86631
   R25        2.06850  -0.00006   0.00000  -0.00082  -0.00082   2.06768
   R26        2.07151   0.00004   0.00000   0.00031   0.00031   2.07182
   R27        2.52961   0.00170   0.00000   0.00704   0.00695   2.53657
   R28        2.41192   0.00024   0.00000  -0.00415  -0.00423   2.40768
   R29        2.22489   0.00041   0.00003  -0.03920  -0.03915   2.18574
   R30        3.79822   0.00141  -0.00005   0.06760   0.06758   3.86580
   R31        2.93806   0.00009   0.00000  -0.00183  -0.00184   2.93621
   R32        2.07275  -0.00041   0.00000  -0.00166  -0.00168   2.07107
   R33        2.07238  -0.00026   0.00000  -0.00081  -0.00077   2.07161
   R34        2.07544  -0.00050   0.00000  -0.00188  -0.00189   2.07355
   R35        2.84169   0.00004   0.00000  -0.00074  -0.00078   2.84092
   R36        2.07038   0.00010   0.00000   0.00028   0.00028   2.07066
   R37        2.07563   0.00028   0.00000   0.00025   0.00025   2.07588
   R38        2.61600   0.00058   0.00000   0.00056   0.00054   2.61653
   R39        2.65113   0.00059   0.00000   0.00136   0.00134   2.65246
   R40        2.65263   0.00031   0.00000   0.00007   0.00006   2.65269
   R41        2.03640   0.00016   0.00000   0.00052   0.00052   2.03692
   R42        2.58841   0.00077   0.00000   0.00128   0.00126   2.58968
   R43        1.91337   0.00012   0.00000   0.00026   0.00026   1.91363
   R44        2.53900   0.00015   0.00000  -0.00003  -0.00002   2.53898
   R45        2.03472   0.00003   0.00000   0.00010   0.00010   2.03482
   R46        3.86692   0.00040   0.00000  -0.00072  -0.00075   3.86617
   R47        2.91243   0.00227   0.00000   0.00677   0.00680   2.91922
   R48        2.07326  -0.00040   0.00000  -0.00126  -0.00128   2.07198
   R49        2.07398  -0.00052   0.00000  -0.00103  -0.00104   2.07294
   R50        2.07017  -0.00033   0.00000  -0.00088  -0.00087   2.06930
   R51        2.84275   0.00011   0.00000   0.00083   0.00082   2.84357
   R52        2.07811   0.00005   0.00000  -0.00015  -0.00015   2.07796
   R53        2.07696   0.00032   0.00000   0.00136   0.00136   2.07832
   R54        2.61856   0.00034   0.00000   0.00089   0.00085   2.61941
   R55        2.65159   0.00046   0.00000   0.00108   0.00109   2.65268
   R56        2.65003   0.00009   0.00000   0.00045   0.00043   2.65046
   R57        2.03553  -0.00016   0.00000  -0.00046  -0.00046   2.03507
   R58        2.59009   0.00070   0.00000   0.00102   0.00104   2.59113
   R59        1.91488   0.00011   0.00000   0.00021   0.00021   1.91509
   R60        2.53609  -0.00017   0.00000  -0.00024  -0.00024   2.53585
   R61        2.03838   0.00003   0.00000   0.00012   0.00012   2.03850
   R62        3.80352   0.00031   0.00000   0.00136   0.00133   3.80485
   R63        1.86670   0.00288   0.00001  -0.00044  -0.00035   1.86636
   R64        2.34728   0.00841  -0.00003   0.04270   0.04272   2.39000
   R65        3.56534   0.00018   0.00000  -0.00902  -0.00903   3.55631
    A1        1.92224  -0.00009   0.00000  -0.00092  -0.00093   1.92131
    A2        1.93188   0.00014   0.00000   0.00132   0.00133   1.93321
    A3        1.94181   0.00001   0.00000  -0.00031  -0.00031   1.94149
    A4        1.88996  -0.00002   0.00000   0.00003   0.00004   1.89000
    A5        1.88488   0.00003   0.00000   0.00008   0.00007   1.88495
    A6        1.89155  -0.00008   0.00000  -0.00021  -0.00021   1.89135
    A7        1.95856   0.00040   0.00000  -0.00026  -0.00028   1.95828
    A8        1.90529  -0.00003   0.00000   0.00180   0.00180   1.90708
    A9        1.91465  -0.00009   0.00000  -0.00069  -0.00067   1.91398
   A10        1.89692  -0.00011   0.00000   0.00066   0.00066   1.89758
   A11        1.92412  -0.00018   0.00000  -0.00047  -0.00047   1.92366
   A12        1.86157   0.00000   0.00000  -0.00103  -0.00103   1.86054
   A13        2.27769   0.00083   0.00000   0.00157   0.00154   2.27923
   A14        2.16804  -0.00070   0.00000  -0.00191  -0.00188   2.16616
   A15        1.83377  -0.00013   0.00000   0.00021   0.00021   1.83398
   A16        1.90965  -0.00001   0.00000  -0.00074  -0.00074   1.90891
   A17        2.23464   0.00011   0.00000   0.00231   0.00229   2.23693
   A18        2.13804  -0.00010   0.00000  -0.00186  -0.00187   2.13617
   A19        1.90378  -0.00002   0.00000  -0.00002  -0.00002   1.90376
   A20        2.18680  -0.00004   0.00000   0.00009   0.00009   2.18689
   A21        2.19241   0.00006   0.00000  -0.00013  -0.00013   2.19228
   A22        1.90946   0.00018   0.00000   0.00012   0.00011   1.90957
   A23        2.17270  -0.00014   0.00000   0.00004   0.00004   2.17274
   A24        2.20102  -0.00004   0.00000  -0.00016  -0.00016   2.20086
   A25        1.86787  -0.00002   0.00000   0.00050   0.00050   1.86838
   A26        2.13395  -0.00041   0.00000  -0.00788  -0.00793   2.12602
   A27        2.23664   0.00039   0.00000   0.00469   0.00470   2.24134
   A28        1.93247  -0.00009   0.00000  -0.00247  -0.00248   1.92999
   A29        1.92910   0.00012   0.00000   0.00299   0.00299   1.93209
   A30        1.94664  -0.00024   0.00000  -0.00367  -0.00368   1.94297
   A31        1.88259   0.00021   0.00000   0.00188   0.00189   1.88448
   A32        1.88496   0.00005   0.00000   0.00173   0.00172   1.88668
   A33        1.88597  -0.00003   0.00000  -0.00027  -0.00025   1.88572
   A34        1.98077  -0.00054   0.00000  -0.00672  -0.00670   1.97407
   A35        1.90913   0.00020   0.00000  -0.00073  -0.00071   1.90841
   A36        1.91984  -0.00008   0.00000  -0.00230  -0.00233   1.91751
   A37        1.88404   0.00032   0.00000   0.00902   0.00901   1.89305
   A38        1.89832   0.00022   0.00000  -0.00054  -0.00058   1.89773
   A39        1.86811  -0.00010   0.00000   0.00195   0.00194   1.87006
   A40        1.92689   0.00007   0.00000   0.00812   0.00809   1.93498
   A41        1.92861  -0.00005   0.00000   0.00035   0.00036   1.92897
   A42        1.90599   0.00010   0.00000   0.00136   0.00135   1.90733
   A43        1.88902  -0.00011   0.00000  -0.00252  -0.00254   1.88648
   A44        1.90502   0.00022   0.00000  -0.00111  -0.00113   1.90389
   A45        1.90806  -0.00022   0.00000  -0.00637  -0.00638   1.90168
   A46        2.02307  -0.00055   0.00000  -0.00606  -0.00599   2.01707
   A47        2.12921   0.00015   0.00000   0.00702   0.00710   2.13631
   A48        2.12873   0.00038   0.00000  -0.00138  -0.00155   2.12718
   A49        1.91437  -0.00168   0.00000  -0.00238  -0.00250   1.91187
   A50        1.77650   0.00253   0.00000   0.00493   0.00478   1.78128
   A51        1.93123   0.00005   0.00000  -0.00093  -0.00091   1.93032
   A52        1.92352   0.00028   0.00000   0.00264   0.00263   1.92615
   A53        1.94577  -0.00008   0.00000  -0.00163  -0.00162   1.94415
   A54        1.88945  -0.00016   0.00000   0.00000  -0.00001   1.88944
   A55        1.88591   0.00005   0.00000   0.00078   0.00079   1.88670
   A56        1.88626  -0.00015   0.00000  -0.00085  -0.00087   1.88539
   A57        1.96230   0.00056   0.00000  -0.00093  -0.00101   1.96130
   A58        1.90813  -0.00018   0.00000  -0.00057  -0.00055   1.90758
   A59        1.91496  -0.00016   0.00000  -0.00107  -0.00104   1.91392
   A60        1.89277  -0.00006   0.00000   0.00117   0.00119   1.89396
   A61        1.92377  -0.00024   0.00000   0.00139   0.00141   1.92518
   A62        1.85884   0.00005   0.00000   0.00007   0.00006   1.85890
   A63        2.29402  -0.00003   0.00000  -0.00160  -0.00163   2.29240
   A64        2.15523   0.00008   0.00000   0.00110   0.00109   2.15632
   A65        1.83235  -0.00005   0.00000   0.00011   0.00012   1.83247
   A66        1.91143   0.00012   0.00000   0.00012   0.00013   1.91155
   A67        2.24075  -0.00006   0.00000   0.00190   0.00189   2.24265
   A68        2.12928  -0.00006   0.00000  -0.00181  -0.00182   2.12746
   A69        1.90274  -0.00021   0.00000  -0.00078  -0.00079   1.90196
   A70        2.18662   0.00011   0.00000   0.00071   0.00071   2.18733
   A71        2.19342   0.00010   0.00000   0.00018   0.00018   2.19360
   A72        1.91183   0.00017   0.00000   0.00036   0.00038   1.91220
   A73        2.16999  -0.00012   0.00000  -0.00059  -0.00061   2.16938
   A74        2.20127  -0.00004   0.00000   0.00031   0.00030   2.20157
   A75        1.86624  -0.00003   0.00000   0.00015   0.00013   1.86636
   A76        2.13732  -0.00033   0.00000  -0.00079  -0.00091   2.13641
   A77        2.25647   0.00036   0.00000   0.00515   0.00507   2.26154
   A78        1.94098   0.00047   0.00000   0.00194   0.00194   1.94292
   A79        1.94198   0.00055   0.00000   0.00344   0.00344   1.94541
   A80        1.91852   0.00067   0.00000   0.00336   0.00334   1.92186
   A81        1.89676  -0.00054   0.00000  -0.00233  -0.00231   1.89445
   A82        1.88493  -0.00057   0.00000  -0.00193  -0.00193   1.88300
   A83        1.87868  -0.00066   0.00000  -0.00492  -0.00492   1.87375
   A84        1.95215   0.00118   0.00000   0.00652   0.00646   1.95861
   A85        1.90695   0.00005   0.00000   0.00457   0.00457   1.91152
   A86        1.90923  -0.00006   0.00000  -0.00181  -0.00178   1.90745
   A87        1.91548  -0.00045   0.00000   0.00078   0.00075   1.91623
   A88        1.91688  -0.00070   0.00000  -0.00684  -0.00682   1.91006
   A89        1.86086  -0.00008   0.00000  -0.00367  -0.00368   1.85718
   A90        2.28997   0.00055   0.00000   0.00314   0.00307   2.29303
   A91        2.16355  -0.00018   0.00000  -0.00120  -0.00115   2.16240
   A92        1.82964  -0.00037   0.00000  -0.00188  -0.00189   1.82775
   A93        1.91234   0.00030   0.00000   0.00138   0.00140   1.91374
   A94        2.24518   0.00015   0.00000   0.00150   0.00149   2.24666
   A95        2.12558  -0.00045   0.00000  -0.00291  -0.00292   2.12266
   A96        1.90422   0.00008   0.00000   0.00118   0.00118   1.90540
   A97        2.19212  -0.00015   0.00000  -0.00097  -0.00097   2.19116
   A98        2.18683   0.00007   0.00000  -0.00020  -0.00020   2.18663
   A99        1.91048  -0.00009   0.00000  -0.00044  -0.00046   1.91002
   A100       2.17281   0.00004   0.00000   0.00040   0.00041   2.17322
   A101       2.19989   0.00005   0.00000   0.00004   0.00005   2.19994
   A102       1.86810   0.00007   0.00000  -0.00024  -0.00023   1.86786
   A103       2.21957  -0.00052   0.00000  -0.00138  -0.00149   2.21809
   A104       2.19527   0.00045   0.00000   0.00173   0.00182   2.19709
   A105       1.67942   0.00029  -0.00001   0.00447   0.00470   1.68412
   A106       2.06890  -0.00004   0.00001  -0.00005  -0.00014   2.06876
   A107       2.23471  -0.00048   0.00000  -0.00305  -0.00326   2.23146
   A108       2.21613  -0.00197   0.00002  -0.02929  -0.02903   2.18711
   A109       2.77361   0.00047  -0.00001   0.02166   0.02163   2.79524
   A110       2.24175  -0.00037   0.00001  -0.00920  -0.00921   2.23254
   A111       1.72894  -0.00034   0.00000   0.00038   0.00038   1.72932
   A112       1.69306   0.00013   0.00000   0.00359   0.00354   1.69660
   A113       1.68221  -0.00019   0.00000  -0.00084  -0.00091   1.68131
   A114       1.67263   0.00024   0.00000   0.00162   0.00166   1.67429
   A115       2.56629   0.00044   0.00000  -0.00009  -0.00002   2.56627
    D1        3.13168   0.00003   0.00000  -0.00239  -0.00238   3.12929
    D2        1.02764  -0.00006   0.00000  -0.00427  -0.00425   1.02338
    D3       -1.00639   0.00001   0.00000  -0.00367  -0.00366  -1.01005
    D4        1.04223   0.00003   0.00000  -0.00268  -0.00268   1.03956
    D5       -1.06180  -0.00006   0.00000  -0.00455  -0.00455  -1.06635
    D6       -3.09583   0.00001   0.00000  -0.00396  -0.00396  -3.09979
    D7       -1.06204   0.00003   0.00000  -0.00309  -0.00311  -1.06515
    D8        3.11711  -0.00007   0.00000  -0.00497  -0.00498   3.11213
    D9        1.08308   0.00000   0.00000  -0.00438  -0.00438   1.07869
   D10       -1.33497  -0.00017   0.00000  -0.00801  -0.00799  -1.34296
   D11        1.70021  -0.00008   0.00000  -0.00984  -0.00982   1.69038
   D12        0.77390  -0.00003   0.00000  -0.00547  -0.00547   0.76843
   D13       -2.47411   0.00005   0.00000  -0.00731  -0.00730  -2.48141
   D14        2.80845  -0.00021   0.00000  -0.00660  -0.00659   2.80186
   D15       -0.43956  -0.00012   0.00000  -0.00843  -0.00842  -0.44798
   D16        3.03266   0.00005   0.00000   0.00173   0.00173   3.03438
   D17       -0.15293   0.00005   0.00000  -0.00596  -0.00597  -0.15890
   D18       -0.01785   0.00001   0.00000   0.00342   0.00342  -0.01444
   D19        3.07974   0.00001   0.00000  -0.00426  -0.00428   3.07546
   D20       -3.05023  -0.00011   0.00000  -0.00125  -0.00125  -3.05147
   D21        0.11165  -0.00009   0.00000   0.00167   0.00167   0.11332
   D22        0.00763   0.00002   0.00000  -0.00258  -0.00258   0.00505
   D23       -3.11368   0.00004   0.00000   0.00034   0.00034  -3.11334
   D24        0.02180  -0.00004   0.00000  -0.00305  -0.00304   0.01876
   D25       -2.82644  -0.00001   0.00000   0.00438   0.00435  -2.82210
   D26       -3.07871  -0.00005   0.00000   0.00401   0.00401  -3.07470
   D27        0.35623  -0.00002   0.00000   0.01144   0.01139   0.36763
   D28        0.00582  -0.00005   0.00000   0.00077   0.00077   0.00659
   D29       -3.13101   0.00000   0.00000   0.00173   0.00171  -3.12930
   D30        3.12705  -0.00007   0.00000  -0.00216  -0.00215   3.12489
   D31       -0.00979  -0.00002   0.00000  -0.00120  -0.00121  -0.01100
   D32       -0.01671   0.00006   0.00000   0.00136   0.00135  -0.01536
   D33        2.80872  -0.00016   0.00000  -0.00953  -0.00958   2.79914
   D34        3.12003   0.00000   0.00000   0.00038   0.00039   3.12042
   D35       -0.33772  -0.00021   0.00000  -0.01050  -0.01054  -0.34826
   D36        1.18121   0.00024   0.00000   0.00568   0.00568   1.18689
   D37        3.02575  -0.00045  -0.00001   0.00130   0.00127   3.02702
   D38       -0.61993  -0.00007  -0.00001   0.00339   0.00343  -0.61650
   D39       -1.60111   0.00040  -0.00001   0.01624   0.01625  -1.58486
   D40        0.24343  -0.00030  -0.00001   0.01187   0.01183   0.25527
   D41        2.88094   0.00009  -0.00001   0.01396   0.01399   2.89493
   D42       -1.01137   0.00017   0.00003   0.04013   0.04016  -0.97121
   D43        1.09357   0.00037   0.00003   0.04666   0.04669   1.14026
   D44        3.14072   0.00032   0.00003   0.04725   0.04727  -3.09519
   D45       -3.09643  -0.00010   0.00003   0.03744   0.03747  -3.05895
   D46       -0.99149   0.00010   0.00003   0.04397   0.04401  -0.94748
   D47        1.05566   0.00004   0.00003   0.04456   0.04459   1.10025
   D48        1.08820   0.00001   0.00003   0.03819   0.03822   1.12642
   D49       -3.09005   0.00021   0.00003   0.04473   0.04475  -3.04530
   D50       -1.04290   0.00016   0.00003   0.04532   0.04533  -0.99757
   D51       -0.98082   0.00045  -0.00001   0.01463   0.01462  -0.96620
   D52        1.10835   0.00033  -0.00001   0.01692   0.01692   1.12527
   D53       -3.07542   0.00008   0.00000   0.01013   0.01012  -3.06530
   D54       -3.09985   0.00031  -0.00001   0.01350   0.01351  -3.08634
   D55       -1.01069   0.00019  -0.00001   0.01580   0.01581  -0.99488
   D56        1.08873  -0.00006   0.00000   0.00901   0.00901   1.09774
   D57        1.16219   0.00015   0.00000   0.00667   0.00667   1.16886
   D58       -3.03183   0.00002   0.00000   0.00897   0.00897  -3.02286
   D59       -0.93241  -0.00022   0.00000   0.00218   0.00217  -0.93024
   D60       -1.20622   0.00007  -0.00001   0.05706   0.05705  -1.14916
   D61        1.86577  -0.00021  -0.00001   0.05029   0.05028   1.91606
   D62        2.96407   0.00017  -0.00001   0.05328   0.05328   3.01735
   D63       -0.24713  -0.00012  -0.00001   0.04651   0.04651  -0.20062
   D64        0.88897   0.00038  -0.00002   0.06303   0.06302   0.95199
   D65       -2.32222   0.00009  -0.00001   0.05626   0.05624  -2.26598
   D66        3.02567  -0.00062  -0.00001   0.01015   0.01000   3.03567
   D67       -0.04634  -0.00033  -0.00001   0.01655   0.01636  -0.02998
   D68       -3.05271   0.00051   0.00000  -0.00782  -0.00789  -3.06060
   D69        0.01508   0.00017   0.00001  -0.01516  -0.01524  -0.00015
   D70       -0.33135   0.00051   0.00001  -0.03076  -0.03077  -0.36212
   D71        0.27321   0.00002   0.00000   0.00667   0.00683   0.28003
   D72       -1.12238   0.00011   0.00005   0.02477   0.02481  -1.09757
   D73        0.98079   0.00028   0.00005   0.02526   0.02528   1.00607
   D74        3.01333   0.00014   0.00005   0.02440   0.02445   3.03777
   D75        3.07158   0.00010   0.00005   0.02367   0.02372   3.09530
   D76       -1.10843   0.00027   0.00005   0.02415   0.02419  -1.08424
   D77        0.92410   0.00013   0.00005   0.02330   0.02335   0.94746
   D78        0.97697   0.00015   0.00005   0.02404   0.02412   1.00109
   D79        3.08014   0.00032   0.00005   0.02453   0.02459   3.10473
   D80       -1.17050   0.00018   0.00005   0.02367   0.02375  -1.14675
   D81        1.51164   0.00004   0.00000   0.02657   0.02655   1.53818
   D82       -1.55995   0.00022   0.00000   0.03511   0.03511  -1.52484
   D83       -0.60037  -0.00005   0.00000   0.02707   0.02707  -0.57330
   D84        2.61123   0.00013   0.00000   0.03562   0.03563   2.64686
   D85       -2.62902   0.00005   0.00000   0.02554   0.02552  -2.60350
   D86        0.58258   0.00023   0.00000   0.03409   0.03409   0.61666
   D87       -3.06448   0.00012   0.00000   0.00835   0.00837  -3.05611
   D88        0.13998   0.00012   0.00000   0.00473   0.00471   0.14469
   D89        0.01668  -0.00002   0.00000   0.00102   0.00103   0.01771
   D90       -3.06205  -0.00003   0.00000  -0.00260  -0.00263  -3.06468
   D91        3.07896  -0.00011   0.00000  -0.00655  -0.00658   3.07239
   D92       -0.09145  -0.00010   0.00000  -0.00274  -0.00277  -0.09421
   D93       -0.00832   0.00003   0.00000   0.00016   0.00015  -0.00817
   D94        3.10446   0.00004   0.00000   0.00396   0.00396   3.10842
   D95       -0.01915   0.00001   0.00000  -0.00184  -0.00185  -0.02100
   D96        2.91235   0.00011  -0.00001   0.01902   0.01893   2.93128
   D97        3.06434   0.00002   0.00000   0.00166   0.00168   3.06602
   D98       -0.28734   0.00011  -0.00001   0.02253   0.02246  -0.26488
   D99       -0.00342  -0.00002   0.00000  -0.00133  -0.00133  -0.00475
   D100       3.12376   0.00004   0.00000   0.00459   0.00459   3.12835
   D101      -3.11606  -0.00003   0.00000  -0.00516  -0.00517  -3.12123
   D102       0.01113   0.00003   0.00000   0.00076   0.00075   0.01187
   D103       0.01364   0.00000   0.00000   0.00192   0.00193   0.01557
   D104      -2.89860   0.00002   0.00001  -0.01982  -0.01982  -2.91842
   D105      -3.11323  -0.00006   0.00000  -0.00412  -0.00411  -3.11734
   D106       0.25772  -0.00004   0.00001  -0.02586  -0.02586   0.23186
   D107      -0.98922  -0.00034   0.00000  -0.01121  -0.01119  -1.00041
   D108      -2.85543   0.00041   0.00000  -0.00769  -0.00766  -2.86309
   D109       0.82151  -0.00008   0.00000  -0.00790  -0.00793   0.81357
   D110       1.89165  -0.00031  -0.00002   0.01378   0.01379   1.90545
   D111       0.02545   0.00045  -0.00001   0.01730   0.01733   0.04277
   D112      -2.58080  -0.00005  -0.00002   0.01709   0.01705  -2.56375
   D113      -1.18414   0.00049   0.00009   0.01112   0.01121  -1.17293
   D114       2.97465   0.00024   0.00009   0.00270   0.00277   2.97742
   D115       0.94360   0.00035   0.00009   0.00555   0.00562   0.94922
   D116       0.93308   0.00051   0.00009   0.01187   0.01199   0.94507
   D117      -1.19131   0.00026   0.00009   0.00345   0.00355  -1.18776
   D118       3.06082   0.00037   0.00009   0.00630   0.00640   3.06722
   D119       3.01249   0.00047   0.00009   0.01010   0.01020   3.02268
   D120       0.88809   0.00022   0.00009   0.00168   0.00176   0.88985
   D121      -1.14296   0.00033   0.00009   0.00453   0.00461  -1.13836
   D122      -0.12850   0.00009  -0.00003   0.03799   0.03796  -0.09054
   D123       3.02241  -0.00005  -0.00002   0.02680   0.02676   3.04916
   D124       1.99098   0.00063  -0.00003   0.04866   0.04864   2.03961
   D125      -1.14130   0.00049  -0.00002   0.03747   0.03744  -1.10387
   D126      -2.25183  -0.00014  -0.00003   0.04066   0.04064  -2.21119
   D127       0.89907  -0.00028  -0.00003   0.02947   0.02944   0.92851
   D128      -3.13658  -0.00007   0.00000  -0.00800  -0.00803   3.13858
   D129       0.01918  -0.00008   0.00000  -0.00544  -0.00544   0.01374
   D130      -0.00297   0.00005   0.00000   0.00160   0.00159  -0.00139
   D131      -3.13040   0.00004   0.00000   0.00416   0.00417  -3.12623
   D132       3.13617   0.00007   0.00000   0.00628   0.00627  -3.14074
   D133      -0.00986   0.00011   0.00000   0.00906   0.00904  -0.00082
   D134       0.00182  -0.00005   0.00000  -0.00245  -0.00244  -0.00062
   D135       3.13898   0.00000   0.00000   0.00032   0.00033   3.13931
   D136       0.00308  -0.00004   0.00000  -0.00016  -0.00016   0.00292
   D137      -3.11576  -0.00011   0.00000  -0.00531  -0.00529  -3.12105
   D138       3.13165  -0.00003   0.00000  -0.00248  -0.00249   3.12917
   D139       0.01282  -0.00010   0.00000  -0.00763  -0.00762   0.00520
   D140       0.00003   0.00002   0.00000   0.00246   0.00246   0.00249
   D141       3.13926   0.00005   0.00000   0.00340   0.00339  -3.14053
   D142      -3.13714  -0.00002   0.00000  -0.00030  -0.00030  -3.13744
   D143       0.00209   0.00001   0.00000   0.00063   0.00063   0.00272
   D144      -0.00187   0.00001   0.00000  -0.00141  -0.00141  -0.00328
   D145       3.11737   0.00007   0.00000   0.00360   0.00359   3.12096
   D146      -3.14106  -0.00002   0.00000  -0.00236  -0.00236   3.13977
   D147      -0.02181   0.00004   0.00000   0.00265   0.00264  -0.01917
   D148      -1.20757   0.00014   0.00000  -0.00071  -0.00071  -1.20828
   D149       1.07260  -0.00041   0.00001  -0.01054  -0.01056   1.06204
   D150       3.01224   0.00007   0.00001  -0.00883  -0.00883   3.00340
   D151       1.96084   0.00006   0.00001  -0.00675  -0.00674   1.95411
   D152      -2.04217  -0.00048   0.00001  -0.01657  -0.01658  -2.05875
   D153      -0.10254  -0.00001   0.00002  -0.01487  -0.01485  -0.11739
   D154      -0.35185   0.00036   0.00000   0.00462   0.00476  -0.34709
   D155       2.08983  -0.00007   0.00000   0.00466   0.00467   2.09451
   D156       0.56220   0.00006  -0.00001   0.02988   0.02988   0.59209
   D157      -1.77775   0.00022  -0.00002   0.02739   0.02746  -1.75029
   D158      -0.26635  -0.00083   0.00002  -0.04798  -0.04799  -0.31433
   D159      -2.53455  -0.00053   0.00001  -0.03971  -0.03971  -2.57425
   D160       1.80636  -0.00088   0.00001  -0.04073  -0.04072   1.76564
   D161       1.92587  -0.00097   0.00002  -0.04390  -0.04388   1.88199
   D162      -0.34233  -0.00068   0.00001  -0.03563  -0.03560  -0.37793
   D163      -2.28461  -0.00103   0.00001  -0.03665  -0.03662  -2.32123
         Item               Value     Threshold  Converged?
 Maximum Force            0.008416     0.000450     NO 
 RMS     Force            0.000623     0.000300     NO 
 Maximum Displacement     0.204501     0.001800     NO 
 RMS     Displacement     0.038179     0.001200     NO 
 Predicted change in Energy=-5.859236D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.778488   -2.971429    2.930113
      2          6           0       -2.218238   -3.900992    1.815297
      3          6           0       -1.069984   -3.271553    1.073977
      4          6           0       -1.058117   -2.291889    0.094788
      5          7           0        0.281384   -3.515657    1.362547
      6          6           0        1.060045   -2.701096    0.582939
      7          7           0        0.270267   -1.934986   -0.191287
      8          6           0       -4.388635   -0.055957    1.083390
      9          6           0       -5.072697    0.871460    0.055355
     10          6           0       -5.070598    0.290404   -1.386817
     11          6           0       -3.659852   -0.043953   -1.832510
     12          8           0       -2.834124    1.004406   -1.976966
     13          8           0       -3.255952   -1.243596   -1.977522
     14          6           0       -1.595057    3.923779    2.907479
     15          6           0       -1.444504    4.320745    1.412831
     16          6           0       -0.495778    3.418554    0.673890
     17          6           0       -0.702989    2.223378    0.006235
     18          7           0        0.890283    3.631884    0.614877
     19          6           0        1.473429    2.589046   -0.056255
     20          7           0        0.528753    1.709057   -0.428258
     21          6           0        5.745400    0.180528    2.197826
     22          6           0        6.082124   -0.160453    0.729250
     23          6           0        4.851713   -0.237450   -0.133560
     24          6           0        3.504668   -0.150676    0.181567
     25          7           0        4.881350   -0.425068   -1.524387
     26          6           0        3.596688   -0.447699   -2.003167
     27          7           0        2.737941   -0.280144   -0.985714
     28          1           0       -3.619645   -3.457782    3.438453
     29          1           0       -3.132776   -2.028155    2.506391
     30          1           0       -2.011822   -2.746233    3.682549
     31          1           0       -3.016383   -4.129026    1.099555
     32          1           0       -1.907235   -4.858894    2.254367
     33          1           0       -1.897997   -1.868401   -0.435678
     34          1           0        0.623821   -4.200454    2.025529
     35          1           0        2.137102   -2.692113    0.596018
     36          1           0       -4.850552   -1.051748    1.072104
     37          1           0       -4.485974    0.351283    2.098736
     38          1           0       -3.319991   -0.173525    0.865463
     39          1           0       -6.113755    1.045564    0.358679
     40          1           0       -4.571707    1.848015    0.042665
     41          1           0       -5.667269   -0.625638   -1.432147
     42          1           0       -5.498531    1.028647   -2.075202
     43          1           0       -2.026051    2.920224    2.998374
     44          1           0       -2.255557    4.629355    3.424839
     45          1           0       -0.625819    3.926406    3.421862
     46          1           0       -2.424081    4.270526    0.924403
     47          1           0       -1.112361    5.365268    1.339516
     48          1           0       -1.636924    1.738735   -0.227721
     49          1           0        1.374921    4.438847    0.988231
     50          1           0        2.528975    2.508819   -0.253333
     51          1           0        5.352968    1.200142    2.290455
     52          1           0        5.006898   -0.516542    2.612572
     53          1           0        6.645763    0.109131    2.816963
     54          1           0        6.625423   -1.115626    0.689072
     55          1           0        6.764464    0.602260    0.326458
     56          1           0        3.046574    0.006554    1.143427
     57          1           0        5.717813   -0.526358   -2.087498
     58          1           0        3.333358   -0.579392   -3.040935
     59          8           0       -0.765611   -0.145407   -2.274439
     60          1           0       -1.276848   -0.977513   -2.421608
     61          1           0       -1.765222    0.626346   -2.205742
     62         29           0        0.731700   -0.199864   -1.135711
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1692943      0.1010412      0.0840728
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3258.3355271266 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20498 LenP2D=   77728.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.48D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990    0.004401   -0.000199    0.000330 Ang=   0.51 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96528299     A.U. after   18 cycles
            NFock= 18  Conv=0.34D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20498 LenP2D=   77728.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000254467    0.000157646    0.000236510
      3        6          -0.000591766    0.000784545   -0.000235443
      4        6           0.000043362   -0.000846774   -0.000273125
      5        7           0.000009774   -0.000322304    0.000321947
      6        6          -0.000229324    0.000631075   -0.000440486
      7        7           0.000625718   -0.000525922    0.000935005
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000321198   -0.000368942   -0.000002382
     10        6           0.000651084    0.000462056   -0.000276882
     11        6          -0.001624847   -0.001099157    0.002298339
     12        8          -0.000668839    0.001326732   -0.001867540
     13        8          -0.001311637    0.001329071   -0.000634864
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000056171   -0.000351783    0.000253280
     16        6          -0.000481336    0.000302054   -0.000792748
     17        6           0.000115483   -0.000383134    0.000243701
     18        7           0.000079423    0.000190124    0.000499349
     19        6          -0.000202152   -0.000345784    0.000130897
     20        7           0.000977132    0.000702925   -0.000065729
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000286523    0.000566547   -0.000043649
     23        6          -0.000322833    0.000195429    0.000257529
     24        6           0.000023946    0.000428213    0.000000653
     25        7           0.000576208   -0.000370459   -0.000236723
     26        6          -0.000262261    0.000109914    0.000316139
     27        7           0.000436821   -0.000848796    0.000447638
     28        1           0.000018146    0.000054573   -0.000009208
     29        1           0.000056018    0.000047787   -0.000025820
     30        1          -0.000011904    0.000028331   -0.000018687
     31        1          -0.000012869    0.000115588    0.000035443
     32        1           0.000022615   -0.000158730   -0.000054710
     33        1           0.000127383    0.000110360    0.000455920
     34        1          -0.000075265    0.000004713   -0.000020168
     35        1          -0.000053031   -0.000070435    0.000008373
     36        1           0.000193065   -0.000243036    0.000099630
     37        1           0.000173032   -0.000086957   -0.000053937
     38        1           0.000568418   -0.000195684    0.000159120
     39        1          -0.000030361   -0.000019746   -0.000664539
     40        1          -0.000029136    0.000374761   -0.000082139
     41        1          -0.000292730   -0.000228332   -0.000078743
     42        1          -0.000152864   -0.000032434   -0.000243061
     43        1           0.000054532   -0.000190948    0.000217322
     44        1          -0.000149474   -0.000111724   -0.000038892
     45        1           0.000089289    0.000293297    0.000267580
     46        1           0.000061928    0.000168743   -0.000077178
     47        1           0.000279601    0.000096261   -0.000266636
     48        1          -0.000031920    0.000406364    0.000129358
     49        1          -0.000019795    0.000020402   -0.000126008
     50        1           0.000012045    0.000030881   -0.000092384
     51        1          -0.000472241   -0.000059146    0.000014511
     52        1           0.000224103   -0.000256677    0.000060542
     53        1           0.000236946    0.000567063   -0.000281569
     54        1          -0.000409073   -0.000282384   -0.000050793
     55        1           0.000484039   -0.000223988    0.000203411
     56        1          -0.000038720   -0.000068199    0.000143188
     57        1           0.000039868   -0.000078233    0.000053923
     58        1           0.000084848    0.000036410    0.000006409
     59        8           0.005311389   -0.002834983   -0.000538089
     60        1           0.002047569   -0.003552214   -0.001006560
     61        1          -0.005897408    0.004642543    0.001453397
     62       29           0.000252099    0.000895326   -0.001186713
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005897408 RMS     0.000894366

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008174045 RMS     0.000548707
 Search for a local minimum.
 Step number  21 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21
 DE= -8.72D-04 DEPred=-5.86D-04 R= 1.49D+00
 TightC=F SS=  1.41D+00  RLast= 2.93D-01 DXNew= 2.5227D+00 8.7882D-01
 Trust test= 1.49D+00 RLast= 2.93D-01 DXMaxT set to 1.50D+00
 ITU=  1  0 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1
 ITU=  0
     Eigenvalues ---    0.00218   0.00234   0.00306   0.00334   0.00386
     Eigenvalues ---    0.00405   0.00506   0.00679   0.00764   0.00864
     Eigenvalues ---    0.01140   0.01497   0.01624   0.01642   0.01740
     Eigenvalues ---    0.01776   0.01986   0.02044   0.02160   0.02231
     Eigenvalues ---    0.02302   0.02315   0.02331   0.02352   0.02363
     Eigenvalues ---    0.02400   0.02481   0.02505   0.02537   0.02581
     Eigenvalues ---    0.02604   0.02677   0.02726   0.02729   0.02769
     Eigenvalues ---    0.03513   0.03758   0.04043   0.04059   0.04175
     Eigenvalues ---    0.04325   0.04626   0.04831   0.05034   0.05298
     Eigenvalues ---    0.05381   0.05410   0.05442   0.05478   0.05490
     Eigenvalues ---    0.05503   0.05530   0.05573   0.05585   0.05599
     Eigenvalues ---    0.05623   0.05738   0.07572   0.07938   0.08597
     Eigenvalues ---    0.08964   0.09335   0.09414   0.09506   0.10133
     Eigenvalues ---    0.10848   0.11066   0.12248   0.12457   0.12675
     Eigenvalues ---    0.12835   0.12861   0.12928   0.13787   0.14310
     Eigenvalues ---    0.14887   0.15768   0.15880   0.15940   0.15991
     Eigenvalues ---    0.15992   0.15993   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16005   0.16013   0.16023   0.16045   0.16113
     Eigenvalues ---    0.16407   0.16445   0.16591   0.18640   0.19868
     Eigenvalues ---    0.21761   0.22151   0.22255   0.22601   0.22718
     Eigenvalues ---    0.22729   0.22924   0.23008   0.23245   0.23552
     Eigenvalues ---    0.24312   0.24522   0.24914   0.25042   0.25353
     Eigenvalues ---    0.27589   0.28731   0.29089   0.29191   0.30034
     Eigenvalues ---    0.30586   0.31931   0.32208   0.32888   0.33337
     Eigenvalues ---    0.35175   0.37050   0.37142   0.37207   0.37221
     Eigenvalues ---    0.37226   0.37228   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37233
     Eigenvalues ---    0.37234   0.37238   0.37245   0.37274   0.37307
     Eigenvalues ---    0.37324   0.37456   0.37654   0.41263   0.43165
     Eigenvalues ---    0.43551   0.43805   0.46920   0.47049   0.47609
     Eigenvalues ---    0.47688   0.47689   0.48009   0.50532   0.50635
     Eigenvalues ---    0.51016   0.57418   0.58315   0.58594   0.59636
     Eigenvalues ---    0.59797   0.59930   0.72353   0.752421000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20
 RFO step:  Lambda=-3.50800368D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    2.52437   -1.52437
 Iteration  1 RMS(Cart)=  0.08861209 RMS(Int)=  0.00470901
 Iteration  2 RMS(Cart)=  0.00816703 RMS(Int)=  0.00040436
 Iteration  3 RMS(Cart)=  0.00005560 RMS(Int)=  0.00040305
 New curvilinear step failed, DQL= 3.53D-07 SP=-1.27D-01.
 ITry= 1 IFail=1 DXMaxC= 5.22D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08512362 RMS(Int)=  0.00393868
 Iteration  2 RMS(Cart)=  0.00659115 RMS(Int)=  0.00036989
 Iteration  3 RMS(Cart)=  0.00003842 RMS(Int)=  0.00036922
 New curvilinear step failed, DQL= 2.68D-07 SP=-1.12D-01.
 ITry= 2 IFail=1 DXMaxC= 5.01D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08169621 RMS(Int)=  0.00323236
 Iteration  2 RMS(Cart)=  0.00513299 RMS(Int)=  0.00033762
 Iteration  3 RMS(Cart)=  0.00002523 RMS(Int)=  0.00033729
 New curvilinear step failed, DQL= 2.02D-07 SP=-9.50D-02.
 ITry= 3 IFail=1 DXMaxC= 4.80D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07833912 RMS(Int)=  0.00263926
 Iteration  2 RMS(Cart)=  0.00393858 RMS(Int)=  0.00030743
 Iteration  3 RMS(Cart)=  0.00001570 RMS(Int)=  0.00030727
 New curvilinear step failed, DQL= 5.04D-06 SP=-2.42D-03.
 ITry= 4 IFail=1 DXMaxC= 4.60D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07506199 RMS(Int)=  0.00224766
 Iteration  2 RMS(Cart)=  0.00331873 RMS(Int)=  0.00027925
 Iteration  3 RMS(Cart)=  0.00000930 RMS(Int)=  0.00027916
 New curvilinear step failed, DQL= 1.45D-05 SP=-5.47D-04.
 ITry= 5 IFail=1 DXMaxC= 4.39D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07203912 RMS(Int)=  0.00206787
 Iteration  2 RMS(Cart)=  0.00307162 RMS(Int)=  0.00025304
 Iteration  3 RMS(Cart)=  0.00000740 RMS(Int)=  0.00025297
 New curvilinear step failed, DQL= 1.29D-05 SP=-4.57D-04.
 ITry= 6 IFail=1 DXMaxC= 4.18D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06911331 RMS(Int)=  0.00190921
 Iteration  2 RMS(Cart)=  0.00280982 RMS(Int)=  0.00022877
 Iteration  3 RMS(Cart)=  0.00000601 RMS(Int)=  0.00022872
 New curvilinear step failed, DQL= 1.04D-05 SP=-4.19D-04.
 ITry= 7 IFail=1 DXMaxC= 3.98D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06624841 RMS(Int)=  0.00176313
 Iteration  2 RMS(Cart)=  0.00256965 RMS(Int)=  0.00020644
 Iteration  3 RMS(Cart)=  0.00000491 RMS(Int)=  0.00020640
 New curvilinear step failed, DQL= 8.22D-06 SP=-4.03D-04.
 ITry= 8 IFail=1 DXMaxC= 3.78D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06345294 RMS(Int)=  0.00162968
 Iteration  2 RMS(Cart)=  0.00235122 RMS(Int)=  0.00018606
 Iteration  3 RMS(Cart)=  0.00000403 RMS(Int)=  0.00018603
 New curvilinear step failed, DQL= 6.75D-06 SP=-3.13D-04.
 ITry= 9 IFail=1 DXMaxC= 3.58D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06073656 RMS(Int)=  0.00150880
 Iteration  2 RMS(Cart)=  0.00215362 RMS(Int)=  0.00016762
 Iteration  3 RMS(Cart)=  0.00000333 RMS(Int)=  0.00016760
 Iteration  4 RMS(Cart)=  0.00000040 RMS(Int)=  0.00016760
 ITry=10 IFail=0 DXMaxC= 3.38D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042   0.00022   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066   0.00042   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21175  -0.00007   0.00000   0.00000   0.00000   6.21175
    X8       -8.44796   0.00046   0.00000   0.00000   0.00000  -8.44796
    Y8        1.27809  -0.00009   0.00000   0.00000   0.00000   1.27809
    Z8        1.69547  -0.00064   0.00000   0.00000   0.00000   1.69547
   X14       -2.73342   0.00014   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96344   0.00013   0.00000   0.00000   0.00000   8.96344
   Z14        3.83787  -0.00005   0.00000   0.00000   0.00000   3.83787
   X21       10.66066  -0.00008   0.00000   0.00000   0.00000  10.66066
   Y21        0.91711   0.00047   0.00000   0.00000   0.00000   0.91711
   Z21        4.16703   0.00022   0.00000   0.00000   0.00000   4.16703
    R1        2.94020  -0.00015   0.00014  -0.00025   0.00009   2.94029
    R2        2.07224  -0.00004  -0.00021  -0.00016  -0.00019   2.07205
    R3        2.06562   0.00004   0.00037   0.00003   0.00032   2.06594
    R4        2.07410  -0.00001   0.00051  -0.00011   0.00054   2.07464
    R5        2.84354   0.00009  -0.00086   0.00090  -0.00080   2.84274
    R6        2.07123  -0.00004   0.00077  -0.00010   0.00076   2.07199
    R7        2.07619   0.00010   0.00163   0.00058   0.00169   2.07788
    R8        2.61759  -0.00024   0.00260   0.00020   0.00254   2.62013
    R9        2.65172   0.00007   0.00000   0.00012   0.00002   2.65174
   R10        2.65493   0.00034   0.00117   0.00163   0.00130   2.65623
   R11        2.04067  -0.00032  -0.00194  -0.00090  -0.00203   2.03864
   R12        2.58941   0.00035   0.00115   0.00085   0.00127   2.59069
   R13        1.91391  -0.00004   0.00047  -0.00019   0.00045   1.91436
   R14        2.54244  -0.00049  -0.00047  -0.00195  -0.00067   2.54177
   R15        2.03556  -0.00005   0.00041  -0.00004   0.00041   2.03597
   R16        3.83363   0.00091  -0.00017   0.01118   0.00090   3.83453
   R17        2.91833   0.00106  -0.01122   0.00057  -0.01105   2.90728
   R18        2.07448   0.00013  -0.00236   0.00003  -0.00232   2.07216
   R19        2.07547  -0.00011  -0.00038  -0.00061  -0.00053   2.07494
   R20        2.07295   0.00057  -0.00205   0.00136  -0.00193   2.07102
   R21        2.93820  -0.00015  -0.00190  -0.00390  -0.00220   2.93600
   R22        2.07536  -0.00012   0.00092  -0.00038   0.00088   2.07624
   R23        2.07424   0.00031  -0.00067   0.00105  -0.00057   2.07367
   R24        2.86631  -0.00105   0.00519  -0.00667   0.00452   2.87083
   R25        2.06768   0.00035  -0.00125   0.00137  -0.00111   2.06657
   R26        2.07182   0.00022   0.00048   0.00122   0.00060   2.07242
   R27        2.53657   0.00089   0.01060   0.01073   0.01128   2.54785
   R28        2.40768  -0.00027  -0.00645  -0.00869  -0.00770   2.39999
   R29        2.18574   0.00066  -0.05968  -0.07447  -0.06704   2.11870
   R30        3.86580   0.00197   0.10301   0.16702   0.11982   3.98562
   R31        2.93621   0.00051  -0.00281  -0.00155  -0.00304   2.93317
   R32        2.07107   0.00019  -0.00256   0.00021  -0.00262   2.06846
   R33        2.07161  -0.00001  -0.00118  -0.00006  -0.00104   2.07057
   R34        2.07355   0.00022  -0.00288   0.00049  -0.00286   2.07070
   R35        2.84092  -0.00010  -0.00118  -0.00071  -0.00140   2.83952
   R36        2.07066  -0.00003   0.00042   0.00001   0.00042   2.07108
   R37        2.07588   0.00025   0.00039   0.00121   0.00051   2.07639
   R38        2.61653  -0.00015   0.00082  -0.00067   0.00065   2.61718
   R39        2.65246   0.00009   0.00204   0.00046   0.00201   2.65447
   R40        2.65269   0.00015   0.00010   0.00025   0.00007   2.65277
   R41        2.03692  -0.00016   0.00079  -0.00072   0.00072   2.03764
   R42        2.58968   0.00037   0.00192   0.00142   0.00201   2.59169
   R43        1.91363  -0.00002   0.00039  -0.00015   0.00038   1.91401
   R44        2.53898  -0.00013  -0.00003  -0.00117  -0.00011   2.53887
   R45        2.03482   0.00002   0.00016   0.00020   0.00018   2.03499
   R46        3.86617   0.00072  -0.00114   0.01205  -0.00007   3.86609
   R47        2.91922  -0.00048   0.01036  -0.00899   0.00958   2.92880
   R48        2.07198   0.00008  -0.00195   0.00047  -0.00199   2.06999
   R49        2.07294   0.00000  -0.00159   0.00065  -0.00156   2.07138
   R50        2.06930   0.00002  -0.00132   0.00006  -0.00124   2.06806
   R51        2.84357  -0.00031   0.00125  -0.00317   0.00087   2.84444
   R52        2.07796   0.00007  -0.00023   0.00027  -0.00020   2.07776
   R53        2.07832   0.00010   0.00208   0.00159   0.00224   2.08056
   R54        2.61941  -0.00002   0.00130  -0.00007   0.00113   2.62055
   R55        2.65268   0.00007   0.00167   0.00031   0.00176   2.65444
   R56        2.65046   0.00007   0.00065   0.00054   0.00059   2.65104
   R57        2.03507   0.00011  -0.00070   0.00072  -0.00063   2.03445
   R58        2.59113   0.00013   0.00159  -0.00008   0.00167   2.59280
   R59        1.91509   0.00003   0.00032   0.00004   0.00033   1.91542
   R60        2.53585  -0.00004  -0.00036  -0.00021  -0.00039   2.53546
   R61        2.03850  -0.00004   0.00018  -0.00018   0.00016   2.03866
   R62        3.80485   0.00053   0.00203   0.00855   0.00279   3.80764
   R63        1.86636   0.00215  -0.00053  -0.00622  -0.00078   1.86558
   R64        2.39000   0.00817   0.06512   0.09367   0.07469   2.46469
   R65        3.55631   0.00145  -0.01377   0.00236  -0.01362   3.54269
    A1        1.92131   0.00008  -0.00141   0.00102  -0.00132   1.92000
    A2        1.93321  -0.00004   0.00203  -0.00034   0.00203   1.93524
    A3        1.94149   0.00001  -0.00048  -0.00035  -0.00053   1.94097
    A4        1.89000   0.00000   0.00006   0.00057   0.00013   1.89013
    A5        1.88495  -0.00002   0.00011   0.00010   0.00007   1.88502
    A6        1.89135  -0.00003  -0.00031  -0.00099  -0.00040   1.89094
    A7        1.95828   0.00051  -0.00043   0.00556   0.00006   1.95834
    A8        1.90708  -0.00018   0.00274  -0.00014   0.00270   1.90979
    A9        1.91398  -0.00008  -0.00103  -0.00164  -0.00113   1.91285
   A10        1.89758  -0.00015   0.00101  -0.00077   0.00094   1.89852
   A11        1.92366  -0.00018  -0.00071  -0.00167  -0.00086   1.92279
   A12        1.86054   0.00006  -0.00157  -0.00170  -0.00175   1.85880
   A13        2.27923   0.00055   0.00235   0.00625   0.00286   2.28209
   A14        2.16616  -0.00036  -0.00286  -0.00430  -0.00318   2.16298
   A15        1.83398  -0.00018   0.00032  -0.00108   0.00021   1.83419
   A16        1.90891   0.00026  -0.00113   0.00056  -0.00106   1.90786
   A17        2.23693  -0.00027   0.00349   0.00047   0.00347   2.24040
   A18        2.13617   0.00002  -0.00285  -0.00070  -0.00297   2.13320
   A19        1.90376  -0.00002  -0.00003   0.00060   0.00001   1.90376
   A20        2.18689  -0.00005   0.00013  -0.00060   0.00008   2.18697
   A21        2.19228   0.00007  -0.00019   0.00005  -0.00018   2.19210
   A22        1.90957   0.00013   0.00017   0.00026   0.00017   1.90974
   A23        2.17274  -0.00011   0.00006  -0.00064   0.00001   2.17275
   A24        2.20086  -0.00001  -0.00024   0.00035  -0.00019   2.20067
   A25        1.86838  -0.00018   0.00077  -0.00035   0.00074   1.86911
   A26        2.12602   0.00011  -0.01209  -0.00389  -0.01264   2.11338
   A27        2.24134   0.00007   0.00716   0.00124   0.00728   2.24862
   A28        1.92999   0.00029  -0.00378   0.00267  -0.00359   1.92640
   A29        1.93209   0.00006   0.00456   0.00062   0.00464   1.93673
   A30        1.94297   0.00025  -0.00560   0.00122  -0.00552   1.93744
   A31        1.88448  -0.00010   0.00288   0.00044   0.00296   1.88743
   A32        1.88668  -0.00030   0.00263  -0.00162   0.00242   1.88910
   A33        1.88572  -0.00023  -0.00038  -0.00353  -0.00066   1.88506
   A34        1.97407   0.00058  -0.01021   0.00137  -0.00993   1.96415
   A35        1.90841   0.00031  -0.00109   0.00391  -0.00066   1.90775
   A36        1.91751  -0.00018  -0.00355   0.00225  -0.00346   1.91405
   A37        1.89305  -0.00070   0.01373  -0.00996   0.01269   1.90574
   A38        1.89773  -0.00006  -0.00089   0.00385  -0.00066   1.89707
   A39        1.87006   0.00002   0.00296  -0.00174   0.00278   1.87283
   A40        1.93498  -0.00051   0.01234   0.00221   0.01250   1.94748
   A41        1.92897   0.00011   0.00055   0.00373   0.00096   1.92993
   A42        1.90733   0.00028   0.00205   0.00329   0.00232   1.90966
   A43        1.88648   0.00016  -0.00387  -0.00124  -0.00405   1.88243
   A44        1.90389   0.00013  -0.00172  -0.00315  -0.00212   1.90177
   A45        1.90168  -0.00017  -0.00972  -0.00512  -0.01026   1.89142
   A46        2.01707  -0.00031  -0.00913  -0.00729  -0.00961   2.00746
   A47        2.13631   0.00014   0.01082   0.01053   0.01229   2.14860
   A48        2.12718   0.00019  -0.00236  -0.00083  -0.00315   2.12403
   A49        1.91187  -0.00100  -0.00381   0.00605  -0.00362   1.90825
   A50        1.78128   0.00233   0.00729   0.00074   0.00670   1.78797
   A51        1.93032   0.00022  -0.00139   0.00103  -0.00123   1.92909
   A52        1.92615  -0.00012   0.00401  -0.00192   0.00376   1.92991
   A53        1.94415   0.00022  -0.00247   0.00114  -0.00231   1.94184
   A54        1.88944  -0.00009  -0.00002   0.00040  -0.00003   1.88941
   A55        1.88670  -0.00014   0.00121   0.00062   0.00134   1.88804
   A56        1.88539  -0.00011  -0.00133  -0.00128  -0.00153   1.88386
   A57        1.96130   0.00039  -0.00153   0.00197  -0.00168   1.95962
   A58        1.90758  -0.00006  -0.00084  -0.00112  -0.00087   1.90672
   A59        1.91392   0.00009  -0.00159   0.00185  -0.00127   1.91265
   A60        1.89396  -0.00021   0.00181  -0.00285   0.00162   1.89557
   A61        1.92518  -0.00023   0.00215   0.00098   0.00234   1.92752
   A62        1.85890   0.00000   0.00009  -0.00107  -0.00006   1.85884
   A63        2.29240  -0.00023  -0.00248  -0.00169  -0.00276   2.28964
   A64        2.15632   0.00026   0.00167   0.00206   0.00185   2.15817
   A65        1.83247  -0.00003   0.00018  -0.00077   0.00014   1.83261
   A66        1.91155   0.00019   0.00019   0.00153   0.00039   1.91195
   A67        2.24265  -0.00049   0.00289  -0.00422   0.00244   2.24508
   A68        2.12746   0.00031  -0.00278   0.00247  -0.00257   2.12490
   A69        1.90196  -0.00010  -0.00120  -0.00036  -0.00128   1.90068
   A70        2.18733   0.00005   0.00108   0.00053   0.00114   2.18847
   A71        2.19360   0.00005   0.00027  -0.00027   0.00026   2.19386
   A72        1.91220   0.00007   0.00057   0.00069   0.00069   1.91289
   A73        2.16938  -0.00004  -0.00093  -0.00064  -0.00105   2.16833
   A74        2.20157  -0.00003   0.00045  -0.00006   0.00039   2.20196
   A75        1.86636  -0.00012   0.00019  -0.00093   0.00001   1.86637
   A76        2.13641  -0.00020  -0.00139  -0.00421  -0.00232   2.13410
   A77        2.26154   0.00030   0.00772   0.00842   0.00824   2.26978
   A78        1.94292   0.00010   0.00296  -0.00217   0.00274   1.94566
   A79        1.94541  -0.00013   0.00524  -0.00118   0.00509   1.95050
   A80        1.92186  -0.00010   0.00509  -0.00324   0.00467   1.92653
   A81        1.89445  -0.00002  -0.00352   0.00151  -0.00330   1.89115
   A82        1.88300  -0.00005  -0.00294   0.00089  -0.00285   1.88014
   A83        1.87375   0.00020  -0.00751   0.00454  -0.00709   1.86666
   A84        1.95861  -0.00004   0.00984  -0.00395   0.00916   1.96777
   A85        1.91152   0.00002   0.00697  -0.00044   0.00695   1.91847
   A86        1.90745   0.00002  -0.00272  -0.00060  -0.00269   1.90477
   A87        1.91623  -0.00004   0.00114   0.00099   0.00113   1.91736
   A88        1.91006   0.00007  -0.01040   0.00351  -0.00997   1.90009
   A89        1.85718  -0.00003  -0.00561   0.00074  -0.00557   1.85161
   A90        2.29303   0.00017   0.00468   0.00175   0.00452   2.29755
   A91        2.16240  -0.00044  -0.00176  -0.00465  -0.00203   2.16037
   A92        1.82775   0.00027  -0.00288   0.00289  -0.00261   1.82514
   A93        1.91374  -0.00015   0.00214  -0.00196   0.00202   1.91576
   A94        2.24666   0.00005   0.00227   0.00101   0.00232   2.24899
   A95        2.12266   0.00010  -0.00446   0.00095  -0.00441   2.11825
   A96        1.90540  -0.00030   0.00180  -0.00292   0.00148   1.90688
   A97        2.19116   0.00010  -0.00148   0.00120  -0.00135   2.18980
   A98        2.18663   0.00020  -0.00031   0.00172  -0.00013   2.18650
   A99        1.91002   0.00017  -0.00070   0.00195  -0.00058   1.90945
   A100       2.17322  -0.00016   0.00063  -0.00208   0.00046   2.17368
   A101       2.19994  -0.00001   0.00007   0.00014   0.00012   2.20006
   A102       1.86786   0.00002  -0.00036   0.00005  -0.00033   1.86753
   A103       2.21809  -0.00014  -0.00227   0.00151  -0.00257   2.21552
   A104       2.19709   0.00012   0.00277  -0.00140   0.00300   2.20010
   A105       1.68412  -0.00005   0.00717   0.00868   0.00910   1.69322
   A106       2.06876  -0.00001  -0.00022  -0.01278  -0.00194   2.06681
   A107       2.23146   0.00000  -0.00496   0.00023  -0.00585   2.22561
   A108       2.18711  -0.00147  -0.04425  -0.05435  -0.04860   2.13850
   A109       2.79524  -0.00003   0.03296   0.03568   0.03643   2.83167
   A110       2.23254  -0.00031  -0.01404  -0.01745  -0.01582   2.21672
   A111       1.72932  -0.00034   0.00058  -0.00298   0.00029   1.72960
   A112       1.69660   0.00009   0.00540   0.00474   0.00569   1.70229
   A113       1.68131  -0.00020  -0.00138  -0.00037  -0.00167   1.67963
   A114       1.67429   0.00030   0.00253   0.00685   0.00336   1.67765
   A115       2.56627   0.00039  -0.00003   0.00110   0.00038   2.56665
    D1        3.12929  -0.00003  -0.00363  -0.00911  -0.00453   3.12476
    D2        1.02338  -0.00004  -0.00648  -0.01165  -0.00760   1.01578
    D3       -1.01005   0.00003  -0.00558  -0.00859  -0.00640  -1.01645
    D4        1.03956  -0.00005  -0.00408  -0.01027  -0.00513   1.03443
    D5       -1.06635  -0.00007  -0.00693  -0.01281  -0.00820  -1.07456
    D6       -3.09979   0.00001  -0.00603  -0.00975  -0.00701  -3.10679
    D7       -1.06515   0.00000  -0.00474  -0.00855  -0.00564  -1.07079
    D8        3.11213  -0.00001  -0.00759  -0.01109  -0.00871   3.10342
    D9        1.07869   0.00006  -0.00668  -0.00802  -0.00751   1.07118
   D10       -1.34296  -0.00010  -0.01218  -0.03856  -0.01599  -1.35895
   D11        1.69038   0.00002  -0.01497  -0.02651  -0.01755   1.67283
   D12        0.76843  -0.00011  -0.00834  -0.03570  -0.01191   0.75652
   D13       -2.48141   0.00002  -0.01113  -0.02365  -0.01348  -2.49489
   D14        2.80186  -0.00022  -0.01005  -0.03913  -0.01396   2.78790
   D15       -0.44798  -0.00010  -0.01284  -0.02708  -0.01552  -0.46351
   D16        3.03438   0.00003   0.00263   0.00553   0.00318   3.03756
   D17       -0.15890   0.00020  -0.00910   0.01267  -0.00790  -0.16681
   D18       -0.01444  -0.00006   0.00521  -0.00454   0.00473  -0.00971
   D19        3.07546   0.00011  -0.00653   0.00260  -0.00636   3.06910
   D20       -3.05147  -0.00006  -0.00190  -0.00310  -0.00222  -3.05369
   D21        0.11332  -0.00008   0.00254  -0.00554   0.00197   0.11529
   D22        0.00505   0.00008  -0.00393   0.00683  -0.00324   0.00181
   D23       -3.11334   0.00006   0.00052   0.00440   0.00095  -3.11239
   D24        0.01876   0.00002  -0.00463   0.00064  -0.00454   0.01422
   D25       -2.82210   0.00003   0.00663   0.00948   0.00742  -2.81467
   D26       -3.07470  -0.00013   0.00611  -0.00605   0.00551  -3.06919
   D27        0.36763  -0.00012   0.01737   0.00280   0.01747   0.38510
   D28        0.00659  -0.00007   0.00117  -0.00673   0.00051   0.00711
   D29       -3.12930   0.00000   0.00261  -0.00223   0.00234  -3.12696
   D30        3.12489  -0.00005  -0.00328  -0.00430  -0.00369   3.12121
   D31       -0.01100   0.00002  -0.00184   0.00020  -0.00186  -0.01286
   D32       -0.01536   0.00004   0.00206   0.00374   0.00242  -0.01294
   D33        2.79914   0.00003  -0.01460  -0.00708  -0.01550   2.78364
   D34        3.12042  -0.00003   0.00060  -0.00084   0.00056   3.12098
   D35       -0.34826  -0.00004  -0.01606  -0.01167  -0.01736  -0.36563
   D36        1.18689   0.00030   0.00866   0.01464   0.01018   1.19707
   D37        3.02702  -0.00037   0.00193   0.00496   0.00230   3.02932
   D38       -0.61650  -0.00007   0.00522   0.00725   0.00615  -0.61035
   D39       -1.58486   0.00036   0.02477   0.02612   0.02742  -1.55744
   D40        0.25527  -0.00031   0.01804   0.01644   0.01954   0.27481
   D41        2.89493  -0.00001   0.02133   0.01873   0.02340   2.91833
   D42       -0.97121   0.00022   0.06122  -0.01146   0.06010  -0.91111
   D43        1.14026  -0.00007   0.07118  -0.02048   0.06918   1.20944
   D44       -3.09519   0.00003   0.07206  -0.01898   0.07014  -3.02505
   D45       -3.05895   0.00011   0.05713  -0.01414   0.05574  -3.00321
   D46       -0.94748  -0.00017   0.06708  -0.02317   0.06482  -0.88267
   D47        1.10025  -0.00008   0.06797  -0.02167   0.06578   1.16603
   D48        1.12642   0.00020   0.05826  -0.01091   0.05714   1.18356
   D49       -3.04530  -0.00009   0.06822  -0.01993   0.06622  -2.97908
   D50       -0.99757   0.00001   0.06910  -0.01843   0.06718  -0.93038
   D51       -0.96620   0.00010   0.02228   0.00368   0.02265  -0.94355
   D52        1.12527   0.00004   0.02579   0.00600   0.02640   1.15167
   D53       -3.06530   0.00007   0.01543   0.00408   0.01581  -3.04949
   D54       -3.08634  -0.00018   0.02059   0.00485   0.02110  -3.06524
   D55       -0.99488  -0.00024   0.02409   0.00718   0.02486  -0.97002
   D56        1.09774  -0.00020   0.01373   0.00525   0.01427   1.11200
   D57        1.16886   0.00021   0.01017   0.01024   0.01120   1.18006
   D58       -3.02286   0.00016   0.01367   0.01256   0.01495  -3.00790
   D59       -0.93024   0.00019   0.00331   0.01064   0.00436  -0.92588
   D60       -1.14916  -0.00024   0.08697   0.02998   0.09003  -1.05914
   D61        1.91606   0.00005   0.07665   0.06485   0.08316   1.99922
   D62        3.01735  -0.00017   0.08122   0.02481   0.08376   3.10110
   D63       -0.20062   0.00013   0.07089   0.05969   0.07689  -0.12373
   D64        0.95199  -0.00013   0.09606   0.03340   0.09942   1.05141
   D65       -2.26598   0.00017   0.08573   0.06828   0.09255  -2.17343
   D66        3.03567  -0.00023   0.01525   0.01222   0.01585   3.05153
   D67       -0.02998  -0.00052   0.02494  -0.02301   0.02187  -0.00811
   D68       -3.06060   0.00015  -0.01203  -0.02481  -0.01486  -3.07546
   D69       -0.00015   0.00044  -0.02322   0.01201  -0.02239  -0.02254
   D70       -0.36212   0.00056  -0.04691   0.00043  -0.04696  -0.40908
   D71        0.28003  -0.00002   0.01040   0.00570   0.01161   0.29164
   D72       -1.09757   0.00011   0.03782  -0.00788   0.03697  -1.06060
   D73        1.00607   0.00007   0.03854  -0.01097   0.03733   1.04339
   D74        3.03777   0.00008   0.03726  -0.01185   0.03604   3.07381
   D75        3.09530   0.00016   0.03615  -0.00780   0.03537   3.13067
   D76       -1.08424   0.00011   0.03687  -0.01089   0.03572  -1.04852
   D77        0.94746   0.00012   0.03560  -0.01177   0.03444   0.98190
   D78        1.00109   0.00023   0.03676  -0.00565   0.03630   1.03739
   D79        3.10473   0.00018   0.03748  -0.00874   0.03666   3.14139
   D80       -1.14675   0.00019   0.03621  -0.00962   0.03537  -1.11138
   D81        1.53818  -0.00012   0.04047   0.00875   0.04127   1.57945
   D82       -1.52484   0.00000   0.05352   0.01661   0.05519  -1.46965
   D83       -0.57330  -0.00016   0.04126   0.01085   0.04233  -0.53097
   D84        2.64686  -0.00004   0.05431   0.01871   0.05624   2.70311
   D85       -2.60350   0.00009   0.03891   0.01323   0.04015  -2.56334
   D86        0.61666   0.00021   0.05196   0.02109   0.05407   0.67073
   D87       -3.05611   0.00002   0.01276  -0.00063   0.01278  -3.04333
   D88        0.14469   0.00004   0.00718   0.00354   0.00748   0.15217
   D89        0.01771  -0.00007   0.00157  -0.00730   0.00088   0.01859
   D90       -3.06468  -0.00005  -0.00401  -0.00313  -0.00442  -3.06910
   D91        3.07239  -0.00005  -0.01003  -0.00144  -0.01030   3.06209
   D92       -0.09421  -0.00012  -0.00422  -0.00569  -0.00487  -0.09909
   D93       -0.00817   0.00006   0.00023   0.00474   0.00068  -0.00749
   D94        3.10842  -0.00001   0.00604   0.00049   0.00610   3.11452
   D95       -0.02100   0.00005  -0.00282   0.00727  -0.00213  -0.02314
   D96        2.93128   0.00001   0.02886   0.02457   0.03099   2.96228
   D97        3.06602   0.00000   0.00256   0.00316   0.00293   3.06895
   D98       -0.26488  -0.00004   0.03424   0.02046   0.03605  -0.22883
   D99       -0.00475  -0.00003  -0.00202  -0.00035  -0.00205  -0.00680
   D100       3.12835  -0.00005   0.00699  -0.00204   0.00678   3.13513
   D101      -3.12123   0.00004  -0.00787   0.00390  -0.00752  -3.12874
   D102       0.01187   0.00002   0.00114   0.00222   0.00132   0.01319
   D103       0.01557  -0.00002   0.00294  -0.00418   0.00254   0.01811
   D104      -2.91842   0.00011  -0.03022  -0.02117  -0.03240  -2.95082
   D105      -3.11734   0.00000  -0.00627  -0.00245  -0.00649  -3.12383
   D106       0.23186   0.00013  -0.03942  -0.01945  -0.04144   0.19042
   D107      -1.00041  -0.00026  -0.01706  -0.00087  -0.01703  -1.01745
   D108      -2.86309   0.00047  -0.01167   0.00948  -0.01060  -2.87369
   D109       0.81357   0.00001  -0.01209   0.00574  -0.01168   0.80189
   D110       1.90545  -0.00038   0.02103   0.01908   0.02307   1.92852
   D111       0.04277   0.00034   0.02641   0.02943   0.02950   0.07228
   D112      -2.56375  -0.00012   0.02599   0.02569   0.02842  -2.53533
   D113      -1.17293   0.00026   0.01709   0.01124   0.01823  -1.15470
   D114       2.97742   0.00032   0.00423   0.01296   0.00545   2.98288
   D115       0.94922   0.00034   0.00857   0.01266   0.00976   0.95898
   D116       0.94507   0.00022   0.01828   0.01085   0.01948   0.96456
   D117      -1.18776   0.00029   0.00541   0.01256   0.00671  -1.18105
   D118       3.06722   0.00030   0.00975   0.01227   0.01102   3.07824
   D119       3.02268   0.00032   0.01554   0.01365   0.01694   3.03962
   D120       0.88985   0.00039   0.00268   0.01537   0.00416   0.89402
   D121      -1.13836   0.00040   0.00702   0.01507   0.00848  -1.12988
   D122      -0.09054   0.00008   0.05786   0.06237   0.06404  -0.02650
   D123       3.04916   0.00005   0.04079   0.05490   0.04617   3.09533
   D124       2.03961   0.00005   0.07414   0.05982   0.08011   2.11973
   D125      -1.10387   0.00002   0.05707   0.05235   0.06224  -1.04163
   D126      -2.21119   0.00003   0.06196   0.06331   0.06835  -2.14284
   D127       0.92851   0.00001   0.04488   0.05584   0.05048   0.97899
   D128       3.13858  -0.00008  -0.01223  -0.01174  -0.01352   3.12507
   D129       0.01374  -0.00010  -0.00829  -0.01111  -0.00942   0.00431
   D130      -0.00139  -0.00006   0.00242  -0.00532   0.00183   0.00045
   D131      -3.12623  -0.00008   0.00636  -0.00469   0.00592  -3.12031
   D132      -3.14074   0.00013   0.00956   0.01310   0.01085  -3.12989
   D133      -0.00082   0.00006   0.01378   0.01040   0.01478   0.01397
   D134      -0.00062   0.00011  -0.00372   0.00731  -0.00294  -0.00356
   D135       3.13931   0.00004   0.00050   0.00460   0.00099   3.14030
   D136       0.00292  -0.00001  -0.00024   0.00142  -0.00006   0.00286
   D137      -3.12105  -0.00002  -0.00806  -0.00838  -0.00881  -3.12986
   D138       3.12917   0.00001  -0.00379   0.00085  -0.00373   3.12544
   D139       0.00520   0.00000  -0.01161  -0.00895  -0.01247  -0.00727
   D140       0.00249  -0.00011   0.00375  -0.00676   0.00304   0.00554
   D141      -3.14053  -0.00005   0.00517  -0.00103   0.00504  -3.13549
   D142      -3.13744  -0.00005  -0.00046  -0.00406  -0.00088  -3.13832
   D143       0.00272   0.00001   0.00096   0.00167   0.00113   0.00384
   D144      -0.00328   0.00007  -0.00214   0.00327  -0.00182  -0.00510
   D145       3.12096   0.00008   0.00548   0.01296   0.00676   3.12772
   D146       3.13977   0.00001  -0.00359  -0.00257  -0.00385   3.13592
   D147      -0.01917   0.00002   0.00403   0.00712   0.00472  -0.01445
   D148      -1.20828   0.00000  -0.00109  -0.01432  -0.00255  -1.21084
   D149       1.06204  -0.00048  -0.01610  -0.03360  -0.01958   1.04247
   D150       3.00340   0.00005  -0.01346  -0.01993  -0.01551   2.98790
   D151       1.95411  -0.00001  -0.01027  -0.02591  -0.01285   1.94126
   D152      -2.05875  -0.00049  -0.02528  -0.04519  -0.02987  -2.08862
   D153      -0.11739   0.00004  -0.02264  -0.03152  -0.02580  -0.14319
   D154      -0.34709   0.00020   0.00726   0.00003   0.00785  -0.33924
   D155       2.09451   0.00014   0.00712  -0.00166   0.00695   2.10146
   D156       0.59209   0.00005   0.04555   0.03156   0.04876   0.64084
   D157      -1.75029   0.00013   0.04186   0.04095   0.04629  -1.70400
   D158      -0.31433  -0.00058  -0.07315  -0.07534  -0.08074  -0.39507
   D159      -2.57425  -0.00036  -0.06053  -0.06010  -0.06656  -2.64081
   D160       1.76564  -0.00075  -0.06208  -0.07177  -0.06924   1.69639
   D161       1.88199  -0.00068  -0.06689  -0.07700  -0.07451   1.80748
   D162      -0.37793  -0.00046  -0.05426  -0.06177  -0.06033  -0.43826
   D163      -2.32123  -0.00086  -0.05582  -0.07343  -0.06301  -2.38424
         Item               Value     Threshold  Converged?
 Maximum Force            0.008178     0.000450     NO 
 RMS     Force            0.000555     0.000300     NO 
 Maximum Displacement     0.337512     0.001800     NO 
 RMS     Displacement     0.061059     0.001200     NO 
 Predicted change in Energy=-6.527141D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.796046   -2.888314    2.962430
      2          6           0       -2.244096   -3.837675    1.860162
      3          6           0       -1.087136   -3.230862    1.114388
      4          6           0       -1.058703   -2.274613    0.110799
      5          7           0        0.259390   -3.474206    1.425423
      6          6           0        1.052081   -2.685309    0.632495
      7          7           0        0.276112   -1.936233   -0.171191
      8          6           0       -4.372364    0.024996    1.083392
      9          6           0       -5.105830    0.873668    0.030464
     10          6           0       -5.089263    0.219318   -1.378587
     11          6           0       -3.675197   -0.111670   -1.824424
     12          8           0       -2.846272    0.946977   -1.924229
     13          8           0       -3.264196   -1.300125   -2.002181
     14          6           0       -1.538578    3.993197    2.870209
     15          6           0       -1.456323    4.323198    1.355760
     16          6           0       -0.501112    3.420679    0.627157
     17          6           0       -0.699350    2.207534   -0.010867
     18          7           0        0.884052    3.644378    0.560648
     19          6           0        1.473865    2.589238   -0.087199
     20          7           0        0.535903    1.692002   -0.433929
     21          6           0        5.762162    0.164261    2.209690
     22          6           0        6.090277   -0.143402    0.726539
     23          6           0        4.858709   -0.246270   -0.132715
     24          6           0        3.510196   -0.142838    0.173622
     25          7           0        4.890285   -0.464358   -1.519989
     26          6           0        3.606389   -0.491621   -2.003089
     27          7           0        2.745744   -0.294224   -0.992887
     28          1           0       -3.646731   -3.357896    3.470462
     29          1           0       -3.134109   -1.943214    2.529192
     30          1           0       -2.029684   -2.667940    3.717017
     31          1           0       -3.042442   -4.069224    1.145156
     32          1           0       -1.943680   -4.793478    2.313196
     33          1           0       -1.886352   -1.862545   -0.445087
     34          1           0        0.590470   -4.144865    2.108679
     35          1           0        2.129202   -2.683272    0.656529
     36          1           0       -4.751896   -1.003745    1.076412
     37          1           0       -4.518433    0.436471    2.090855
     38          1           0       -3.295382   -0.005388    0.882730
     39          1           0       -6.147260    1.024231    0.346526
     40          1           0       -4.638491    1.864271   -0.036254
     41          1           0       -5.666664   -0.709406   -1.377886
     42          1           0       -5.540340    0.906192   -2.104832
     43          1           0       -1.892067    2.968312    3.021092
     44          1           0       -2.233032    4.673664    3.375436
     45          1           0       -0.559335    4.091449    3.352009
     46          1           0       -2.450671    4.214663    0.907832
     47          1           0       -1.167339    5.374963    1.223116
     48          1           0       -1.628375    1.705641   -0.229235
     49          1           0        1.364034    4.461752    0.917552
     50          1           0        2.530569    2.510198   -0.278989
     51          1           0        5.323606    1.161391    2.324937
     52          1           0        5.066558   -0.569750    2.632613
     53          1           0        6.672023    0.128275    2.816733
     54          1           0        6.672996   -1.073185    0.656866
     55          1           0        6.737389    0.652895    0.327387
     56          1           0        3.046531    0.043359    1.127234
     57          1           0        5.728186   -0.584914   -2.077454
     58          1           0        3.345414   -0.649102   -3.037945
     59          8           0       -0.753904   -0.166746   -2.277727
     60          1           0       -1.227532   -1.011740   -2.468158
     61          1           0       -1.812196    0.587282   -2.165728
     62         29           0        0.737983   -0.216166   -1.143544
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1699478      0.1006224      0.0840098
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3257.8959209870 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20497 LenP2D=   77713.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.48D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999970    0.007752   -0.000231    0.000821 Ang=   0.89 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96587861     A.U. after   18 cycles
            NFock= 18  Conv=0.66D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20497 LenP2D=   77713.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000138390   -0.000304368    0.000442294
      3        6          -0.000427623    0.001585469   -0.000920398
      4        6           0.001272075   -0.002587065    0.000642041
      5        7           0.000339466   -0.000318306   -0.000172278
      6        6          -0.000293921    0.000403568   -0.000396054
      7        7          -0.000297572   -0.000047294    0.001233444
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.001013914    0.000957810   -0.001621707
     10        6          -0.000372922   -0.000041102   -0.001561970
     11        6          -0.001612688    0.001496333    0.004684780
     12        8          -0.003620563    0.000147024   -0.002135992
     13        8          -0.002516056    0.001122121   -0.001106700
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000322174    0.000669001   -0.000290780
     16        6          -0.000207737   -0.000508572   -0.000677365
     17        6           0.000553933   -0.000369409    0.000521507
     18        7          -0.000505915   -0.000465219    0.000336848
     19        6          -0.000451955   -0.000158757    0.000910277
     20        7           0.000773854    0.001828876   -0.000805827
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000319099    0.002265668    0.000756100
     23        6          -0.001892085    0.000603020    0.000011959
     24        6           0.000126649    0.000504590    0.000172652
     25        7           0.000814527   -0.000817379   -0.000204377
     26        6           0.000378534    0.000366168    0.000849315
     27        7           0.000839216   -0.001110338    0.000731971
     28        1          -0.000047135    0.000129024    0.000112850
     29        1           0.000194725   -0.000118736   -0.000054713
     30        1          -0.000145803   -0.000013160   -0.000134535
     31        1           0.000139655    0.000442852    0.000170422
     32        1          -0.000103201    0.000257804   -0.000320280
     33        1          -0.000427035    0.000404494    0.000570306
     34        1          -0.000150408    0.000169456   -0.000169522
     35        1          -0.000158128    0.000010344    0.000056892
     36        1          -0.000189302   -0.000831412    0.000932487
     37        1           0.000269369   -0.000166025    0.000038373
     38        1           0.001410807   -0.000850570    0.000412746
     39        1          -0.000022330   -0.000585311   -0.002087234
     40        1          -0.000584108    0.000689347   -0.000134871
     41        1          -0.000417123   -0.000897907    0.000144401
     42        1           0.000156033    0.000308717   -0.000468283
     43        1          -0.000328062   -0.000932216    0.000648724
     44        1          -0.000310132    0.000262919   -0.000202717
     45        1           0.000946932    0.000200400    0.001025013
     46        1           0.000425487   -0.000078583   -0.000338040
     47        1           0.000171365   -0.000019351   -0.000396721
     48        1           0.000134551    0.001088927    0.000336128
     49        1          -0.000139774   -0.000124201   -0.000285974
     50        1          -0.000046062    0.000080080   -0.000411310
     51        1          -0.000583577    0.000643222   -0.000633080
     52        1          -0.000616935   -0.001003527   -0.000524382
     53        1           0.001222797    0.000462659   -0.000831781
     54        1          -0.000823252   -0.000451472    0.000809908
     55        1           0.000414637   -0.000233370    0.000892888
     56        1           0.000187998   -0.000157530    0.000725705
     57        1          -0.000123954   -0.000059065    0.000045386
     58        1           0.000202695    0.000143870    0.000038506
     59        8           0.003750347   -0.004198389   -0.001416879
     60        1           0.002596838   -0.001786007   -0.000831208
     61        1          -0.003149629    0.004641290    0.000425897
     62       29           0.002200072    0.000326467   -0.000285023
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004684780 RMS     0.001053558

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008020851 RMS     0.000837927
 Search for a local minimum.
 Step number  22 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22
 DE= -5.96D-04 DEPred=-6.53D-04 R= 9.13D-01
 TightC=F SS=  1.41D+00  RLast= 4.72D-01 DXNew= 2.5227D+00 1.4152D+00
 Trust test= 9.13D-01 RLast= 4.72D-01 DXMaxT set to 1.50D+00
 ITU=  1  1  0 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  1  0
     Eigenvalues ---    0.00220   0.00249   0.00306   0.00333   0.00383
     Eigenvalues ---    0.00407   0.00502   0.00673   0.00769   0.00863
     Eigenvalues ---    0.01153   0.01491   0.01623   0.01642   0.01739
     Eigenvalues ---    0.01782   0.01981   0.02054   0.02159   0.02234
     Eigenvalues ---    0.02302   0.02315   0.02334   0.02353   0.02364
     Eigenvalues ---    0.02404   0.02479   0.02509   0.02539   0.02580
     Eigenvalues ---    0.02609   0.02678   0.02726   0.02729   0.02767
     Eigenvalues ---    0.03538   0.03770   0.04032   0.04048   0.04113
     Eigenvalues ---    0.04279   0.04624   0.04855   0.05051   0.05257
     Eigenvalues ---    0.05364   0.05391   0.05450   0.05471   0.05489
     Eigenvalues ---    0.05505   0.05532   0.05567   0.05572   0.05592
     Eigenvalues ---    0.05602   0.05911   0.07509   0.07971   0.08517
     Eigenvalues ---    0.09091   0.09333   0.09475   0.09493   0.10162
     Eigenvalues ---    0.10820   0.11073   0.12183   0.12437   0.12713
     Eigenvalues ---    0.12840   0.12853   0.12986   0.13733   0.14206
     Eigenvalues ---    0.14890   0.15776   0.15890   0.15948   0.15988
     Eigenvalues ---    0.15991   0.15995   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16006   0.16013   0.16023   0.16042   0.16106
     Eigenvalues ---    0.16404   0.16542   0.16620   0.18474   0.19913
     Eigenvalues ---    0.21748   0.22108   0.22215   0.22598   0.22674
     Eigenvalues ---    0.22721   0.22913   0.22982   0.23234   0.23549
     Eigenvalues ---    0.24309   0.24528   0.24907   0.25042   0.25370
     Eigenvalues ---    0.27548   0.28717   0.29070   0.29196   0.29767
     Eigenvalues ---    0.30542   0.31840   0.32211   0.32852   0.33426
     Eigenvalues ---    0.35076   0.37046   0.37143   0.37207   0.37221
     Eigenvalues ---    0.37226   0.37227   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37233
     Eigenvalues ---    0.37234   0.37238   0.37245   0.37270   0.37283
     Eigenvalues ---    0.37315   0.37468   0.37679   0.41981   0.43267
     Eigenvalues ---    0.43588   0.43795   0.46929   0.47067   0.47632
     Eigenvalues ---    0.47688   0.47689   0.48266   0.50551   0.50646
     Eigenvalues ---    0.51028   0.57479   0.58311   0.58590   0.59638
     Eigenvalues ---    0.59802   0.59928   0.72368   0.752761000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20
 RFO step:  Lambda=-4.51164376D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.90199   -2.52089    1.61890
 Iteration  1 RMS(Cart)=  0.03239583 RMS(Int)=  0.00046781
 Iteration  2 RMS(Cart)=  0.00080696 RMS(Int)=  0.00015895
 Iteration  3 RMS(Cart)=  0.00000049 RMS(Int)=  0.00015895
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042   0.00038   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066   0.00055   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21175  -0.00004   0.00000   0.00000   0.00000   6.21175
    X8       -8.44796  -0.00046   0.00000   0.00000   0.00000  -8.44796
    Y8        1.27809   0.00032   0.00000   0.00000   0.00000   1.27809
    Z8        1.69547  -0.00291   0.00000   0.00000   0.00000   1.69547
   X14       -2.73342   0.00036   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96344   0.00029   0.00000   0.00000   0.00000   8.96344
   Z14        3.83787   0.00021   0.00000   0.00000   0.00000   3.83787
   X21       10.66066  -0.00018   0.00000   0.00000   0.00000  10.66066
   Y21        0.91711   0.00181   0.00000   0.00000   0.00000   0.91711
   Z21        4.16703   0.00199   0.00000   0.00000   0.00000   4.16703
    R1        2.94029  -0.00031  -0.00007   0.00022   0.00019   2.94048
    R2        2.07205   0.00006   0.00005  -0.00024  -0.00023   2.07182
    R3        2.06594  -0.00011  -0.00010   0.00013   0.00009   2.06603
    R4        2.07464  -0.00019  -0.00006  -0.00001  -0.00012   2.07451
    R5        2.84274   0.00034   0.00019   0.00125   0.00148   2.84422
    R6        2.07199  -0.00033  -0.00013   0.00005  -0.00008   2.07191
    R7        2.07788  -0.00041  -0.00021   0.00063   0.00042   2.07830
    R8        2.62013  -0.00148  -0.00047   0.00098   0.00062   2.62074
    R9        2.65174  -0.00003   0.00003   0.00042   0.00042   2.65216
   R10        2.65623  -0.00004  -0.00007   0.00166   0.00164   2.65786
   R11        2.03864   0.00011   0.00023  -0.00094  -0.00071   2.03793
   R12        2.59069  -0.00012  -0.00008   0.00064   0.00051   2.59120
   R13        1.91436  -0.00027  -0.00009  -0.00008  -0.00017   1.91419
   R14        2.54177  -0.00061  -0.00010  -0.00153  -0.00164   2.54013
   R15        2.03597  -0.00016  -0.00007  -0.00006  -0.00013   2.03584
   R16        3.83453   0.00117   0.00099   0.01006   0.01111   3.84564
   R17        2.90728   0.00517   0.00196  -0.00003   0.00175   2.90903
   R18        2.07216   0.00097   0.00042  -0.00027   0.00013   2.07229
   R19        2.07494  -0.00009  -0.00007  -0.00013  -0.00011   2.07483
   R20        2.07102   0.00142   0.00044   0.00001   0.00047   2.07149
   R21        2.93600  -0.00026   0.00003  -0.00276  -0.00282   2.93318
   R22        2.07624  -0.00061  -0.00018   0.00008  -0.00010   2.07614
   R23        2.07367   0.00034   0.00020   0.00103   0.00123   2.07490
   R24        2.87083  -0.00246  -0.00143  -0.00363  -0.00505   2.86578
   R25        2.06657   0.00098   0.00032   0.00141   0.00173   2.06830
   R26        2.07242   0.00046   0.00003   0.00105   0.00108   2.07350
   R27        2.54785  -0.00024  -0.00108   0.00636   0.00555   2.55340
   R28        2.39999  -0.00044  -0.00009  -0.00311  -0.00289   2.39710
   R29        2.11870   0.00290   0.00291   0.00335   0.00616   2.12486
   R30        3.98562   0.00294  -0.00133   0.11632   0.11496   4.10058
   R31        2.93317   0.00129   0.00024  -0.00076  -0.00044   2.93273
   R32        2.06846   0.00113   0.00036   0.00026   0.00068   2.06914
   R33        2.07057   0.00031   0.00032  -0.00031  -0.00012   2.07045
   R34        2.07070   0.00132   0.00048   0.00039   0.00089   2.07159
   R35        2.83952  -0.00019  -0.00001   0.00051   0.00063   2.84014
   R36        2.07108  -0.00024  -0.00007   0.00006   0.00000   2.07108
   R37        2.07639   0.00015   0.00005   0.00102   0.00107   2.07746
   R38        2.61718  -0.00117  -0.00029   0.00032   0.00012   2.61730
   R39        2.65447  -0.00065  -0.00035   0.00085   0.00058   2.65505
   R40        2.65277  -0.00010  -0.00004   0.00062   0.00062   2.65338
   R41        2.03764  -0.00065  -0.00019  -0.00008  -0.00027   2.03737
   R42        2.59169  -0.00023  -0.00023   0.00123   0.00105   2.59274
   R43        1.91401  -0.00024  -0.00008  -0.00005  -0.00013   1.91388
   R44        2.53887  -0.00055  -0.00007  -0.00077  -0.00088   2.53799
   R45        2.03499   0.00000  -0.00001   0.00017   0.00016   2.03515
   R46        3.86609   0.00117   0.00115   0.00969   0.01095   3.87705
   R47        2.92880  -0.00428  -0.00237  -0.00418  -0.00665   2.92215
   R48        2.06999   0.00085   0.00027   0.00049   0.00085   2.07083
   R49        2.07138   0.00072   0.00028   0.00005   0.00036   2.07174
   R50        2.06806   0.00054   0.00028  -0.00013   0.00009   2.06815
   R51        2.84444  -0.00079  -0.00054  -0.00200  -0.00249   2.84194
   R52        2.07776   0.00007   0.00006   0.00033   0.00039   2.07816
   R53        2.08056  -0.00030  -0.00019   0.00106   0.00087   2.08143
   R54        2.62055  -0.00054  -0.00036   0.00013  -0.00009   2.62046
   R55        2.65444  -0.00053  -0.00018   0.00037   0.00013   2.65457
   R56        2.65104  -0.00001  -0.00016   0.00045   0.00039   2.65143
   R57        2.03445   0.00047   0.00018   0.00036   0.00053   2.03498
   R58        2.59280  -0.00072  -0.00018   0.00015  -0.00011   2.59269
   R59        1.91542  -0.00011  -0.00005   0.00008   0.00003   1.91545
   R60        2.53546   0.00011   0.00004  -0.00022  -0.00017   2.53529
   R61        2.03866  -0.00013  -0.00005  -0.00009  -0.00014   2.03852
   R62        3.80764   0.00078   0.00036   0.00594   0.00639   3.81403
   R63        1.86558   0.00124  -0.00015  -0.00225  -0.00265   1.86293
   R64        2.46469   0.00802  -0.00179   0.05574   0.05377   2.51846
   R65        3.54269   0.00336   0.00235   0.00610   0.00854   3.55123
    A1        1.92000   0.00031   0.00031   0.00052   0.00083   1.92083
    A2        1.93524  -0.00029  -0.00032   0.00014  -0.00023   1.93500
    A3        1.94097   0.00003   0.00004   0.00002   0.00007   1.94104
    A4        1.89013   0.00003   0.00006   0.00040   0.00043   1.89056
    A5        1.88502  -0.00011  -0.00005   0.00003   0.00004   1.88506
    A6        1.89094   0.00003  -0.00003  -0.00112  -0.00115   1.88979
    A7        1.95834   0.00080   0.00051   0.00671   0.00729   1.96562
    A8        1.90979  -0.00042  -0.00047   0.00104   0.00059   1.91038
    A9        1.91285  -0.00013   0.00007  -0.00301  -0.00301   1.90983
   A10        1.89852  -0.00026  -0.00022  -0.00053  -0.00077   1.89775
   A11        1.92279  -0.00022  -0.00002  -0.00272  -0.00275   1.92004
   A12        1.85880   0.00019   0.00009  -0.00190  -0.00180   1.85700
   A13        2.28209   0.00014   0.00009   0.00727   0.00748   2.28957
   A14        2.16298   0.00015   0.00017  -0.00526  -0.00528   2.15770
   A15        1.83419  -0.00028  -0.00015  -0.00095  -0.00111   1.83308
   A16        1.90786   0.00070   0.00025   0.00019   0.00041   1.90827
   A17        2.24040  -0.00081  -0.00057   0.00135   0.00084   2.24125
   A18        2.13320   0.00013   0.00035  -0.00135  -0.00095   2.13226
   A19        1.90376  -0.00002   0.00004   0.00059   0.00065   1.90442
   A20        2.18697  -0.00006  -0.00007  -0.00062  -0.00069   2.18627
   A21        2.19210   0.00009   0.00004   0.00006   0.00010   2.19219
   A22        1.90974   0.00009  -0.00003   0.00030   0.00030   1.91004
   A23        2.17275  -0.00010  -0.00006  -0.00078  -0.00086   2.17189
   A24        2.20067   0.00001   0.00008   0.00045   0.00051   2.20117
   A25        1.86911  -0.00048  -0.00015  -0.00011  -0.00027   1.86884
   A26        2.11338   0.00100   0.00144  -0.00112   0.00054   2.11392
   A27        2.24862  -0.00047  -0.00104   0.00018  -0.00089   2.24772
   A28        1.92640   0.00077   0.00078   0.00024   0.00110   1.92751
   A29        1.93673  -0.00001  -0.00066   0.00064  -0.00002   1.93670
   A30        1.93744   0.00109   0.00097   0.00187   0.00290   1.94035
   A31        1.88743  -0.00057  -0.00039   0.00085   0.00040   1.88784
   A32        1.88910  -0.00084  -0.00061  -0.00220  -0.00277   1.88633
   A33        1.88506  -0.00053  -0.00019  -0.00153  -0.00180   1.88326
   A34        1.96415   0.00226   0.00189   0.00053   0.00228   1.96643
   A35        1.90775   0.00037   0.00056   0.00267   0.00318   1.91093
   A36        1.91405  -0.00027   0.00065   0.00204   0.00281   1.91686
   A37        1.90574  -0.00215  -0.00314  -0.00655  -0.00964   1.89610
   A38        1.89707  -0.00051   0.00034   0.00323   0.00374   1.90081
   A39        1.87283   0.00019  -0.00064  -0.00209  -0.00271   1.87012
   A40        1.94748  -0.00137  -0.00182   0.00296   0.00122   1.94870
   A41        1.92993   0.00028   0.00028   0.00014   0.00039   1.93032
   A42        1.90966   0.00060  -0.00008   0.00315   0.00311   1.91276
   A43        1.88243   0.00062   0.00045  -0.00029   0.00021   1.88265
   A44        1.90177  -0.00003  -0.00008  -0.00137  -0.00137   1.90040
   A45        1.89142  -0.00008   0.00107  -0.00490  -0.00380   1.88762
   A46        2.00746   0.00021   0.00103  -0.00393  -0.00322   2.00424
   A47        2.14860  -0.00009  -0.00041   0.00459   0.00376   2.15236
   A48        2.12403  -0.00003  -0.00034   0.00124   0.00130   2.12534
   A49        1.90825  -0.00019   0.00078  -0.00146  -0.00045   1.90780
   A50        1.78797   0.00229  -0.00170   0.00744   0.00629   1.79426
   A51        1.92909   0.00044   0.00037   0.00009   0.00040   1.92949
   A52        1.92991  -0.00070  -0.00086  -0.00152  -0.00234   1.92757
   A53        1.94184   0.00075   0.00054   0.00237   0.00286   1.94470
   A54        1.88941   0.00001   0.00000  -0.00041  -0.00036   1.88904
   A55        1.88804  -0.00045  -0.00008   0.00055   0.00042   1.88846
   A56        1.88386  -0.00008   0.00003  -0.00114  -0.00104   1.88282
   A57        1.95962   0.00025   0.00012   0.00437   0.00477   1.96439
   A58        1.90672   0.00007   0.00011  -0.00142  -0.00138   1.90534
   A59        1.91265   0.00042   0.00054  -0.00023   0.00020   1.91285
   A60        1.89557  -0.00044  -0.00047  -0.00143  -0.00197   1.89361
   A61        1.92752  -0.00027  -0.00018  -0.00058  -0.00083   1.92669
   A62        1.85884  -0.00006  -0.00015  -0.00104  -0.00115   1.85768
   A63        2.28964  -0.00046   0.00014  -0.00032  -0.00008   2.28956
   A64        2.15817   0.00049  -0.00010   0.00083   0.00076   2.15892
   A65        1.83261  -0.00003  -0.00007  -0.00083  -0.00092   1.83169
   A66        1.91195   0.00027   0.00015   0.00084   0.00093   1.91288
   A67        2.24508  -0.00109  -0.00086  -0.00283  -0.00365   2.24143
   A68        2.12490   0.00082   0.00063   0.00202   0.00270   2.12760
   A69        1.90068   0.00010   0.00012   0.00009   0.00025   1.90093
   A70        2.18847  -0.00005  -0.00012   0.00028   0.00015   2.18862
   A71        2.19386  -0.00005  -0.00006  -0.00044  -0.00051   2.19335
   A72        1.91289  -0.00010   0.00001   0.00021   0.00017   1.91306
   A73        2.16833   0.00011   0.00004  -0.00036  -0.00025   2.16808
   A74        2.20196   0.00000  -0.00013   0.00015   0.00009   2.20205
   A75        1.86637  -0.00023  -0.00020  -0.00029  -0.00038   1.86600
   A76        2.13410  -0.00005  -0.00062  -0.00424  -0.00434   2.12976
   A77        2.26978   0.00024  -0.00077   0.00577   0.00536   2.27515
   A78        1.94566  -0.00040  -0.00067  -0.00069  -0.00136   1.94430
   A79        1.95050  -0.00108  -0.00097   0.00037  -0.00057   1.94993
   A80        1.92653  -0.00116  -0.00119  -0.00141  -0.00252   1.92402
   A81        1.89115   0.00072   0.00077   0.00016   0.00087   1.89202
   A82        1.88014   0.00068   0.00055  -0.00093  -0.00038   1.87976
   A83        1.86666   0.00141   0.00158   0.00261   0.00422   1.87089
   A84        1.96777  -0.00170  -0.00218  -0.00056  -0.00249   1.96528
   A85        1.91847  -0.00004  -0.00114  -0.00007  -0.00120   1.91727
   A86        1.90477   0.00006   0.00046  -0.00006   0.00030   1.90507
   A87        1.91736   0.00057  -0.00019   0.00018   0.00013   1.91749
   A88        1.90009   0.00115   0.00205   0.00126   0.00324   1.90333
   A89        1.85161   0.00008   0.00094  -0.00074   0.00022   1.85184
   A90        2.29755  -0.00041  -0.00089   0.00160   0.00101   2.29857
   A91        2.16037  -0.00072   0.00003  -0.00347  -0.00359   2.15677
   A92        1.82514   0.00113   0.00070   0.00177   0.00249   1.82763
   A93        1.91576  -0.00079  -0.00044  -0.00139  -0.00191   1.91385
   A94        2.24899  -0.00009  -0.00031   0.00110   0.00083   2.24982
   A95        2.11825   0.00088   0.00076   0.00024   0.00105   2.11929
   A96        1.90688  -0.00079  -0.00057  -0.00169  -0.00225   1.90463
   A97        2.18980   0.00044   0.00035   0.00047   0.00082   2.19062
   A98        2.18650   0.00035   0.00021   0.00122   0.00143   2.18793
   A99        1.90945   0.00050   0.00022   0.00099   0.00127   1.91072
   A100       2.17368  -0.00042  -0.00026  -0.00140  -0.00169   2.17200
   A101       2.20006  -0.00008   0.00003   0.00041   0.00041   2.20047
   A102       1.86753  -0.00005   0.00008   0.00034   0.00040   1.86793
   A103       2.21552   0.00033   0.00009   0.00008   0.00058   2.21610
   A104       2.20010  -0.00028  -0.00023  -0.00039  -0.00096   2.19914
   A105       1.69322  -0.00058   0.00060   0.00904   0.00861   1.70183
   A106       2.06681   0.00011  -0.00152  -0.00957  -0.01070   2.05611
   A107       2.22561   0.00068   0.00000  -0.00603  -0.00512   2.22049
   A108       2.13850  -0.00059   0.00315  -0.03555  -0.03328   2.10522
   A109       2.83167  -0.00107  -0.00215   0.01691   0.01494   2.84661
   A110       2.21672  -0.00031   0.00064  -0.01426  -0.01362   2.20310
   A111       1.72960  -0.00040  -0.00036  -0.00423  -0.00466   1.72494
   A112       1.70229   0.00015  -0.00060   0.00438   0.00405   1.70634
   A113       1.67963  -0.00011  -0.00004   0.00104   0.00119   1.68083
   A114       1.67765   0.00029   0.00034   0.00535   0.00559   1.68324
   A115       2.56665   0.00029   0.00038   0.00115   0.00119   2.56784
    D1        3.12476  -0.00012  -0.00023  -0.00846  -0.00871   3.11606
    D2        1.01578  -0.00003   0.00003  -0.01290  -0.01294   1.00284
    D3       -1.01645   0.00006   0.00015  -0.00949  -0.00940  -1.02585
    D4        1.03443  -0.00018  -0.00029  -0.00938  -0.00964   1.02479
    D5       -1.07456  -0.00009  -0.00003  -0.01382  -0.01387  -1.08843
    D6       -3.10679   0.00000   0.00009  -0.01041  -0.01032  -3.11712
    D7       -1.07079  -0.00004  -0.00006  -0.00808  -0.00807  -1.07885
    D8        3.10342   0.00005   0.00020  -0.01252  -0.01230   3.09112
    D9        1.07118   0.00014   0.00032  -0.00910  -0.00875   1.06243
   D10       -1.35895  -0.00003  -0.00148  -0.05106  -0.05262  -1.41158
   D11        1.67283   0.00015   0.00007  -0.03630  -0.03633   1.63650
   D12        0.75652  -0.00022  -0.00189  -0.04579  -0.04768   0.70884
   D13       -2.49489  -0.00004  -0.00034  -0.03102  -0.03138  -2.52627
   D14        2.78790  -0.00027  -0.00191  -0.04991  -0.05183   2.73607
   D15       -0.46351  -0.00009  -0.00036  -0.03514  -0.03553  -0.49904
   D16        3.03756   0.00003   0.00007   0.00889   0.00902   3.04658
   D17       -0.16681   0.00042   0.00254   0.01216   0.01482  -0.15199
   D18       -0.00971  -0.00014  -0.00126  -0.00347  -0.00471  -0.01442
   D19        3.06910   0.00025   0.00120  -0.00020   0.00109   3.07019
   D20       -3.05369  -0.00002   0.00002  -0.00674  -0.00664  -3.06033
   D21        0.11529  -0.00009  -0.00092  -0.00803  -0.00888   0.10642
   D22        0.00181   0.00013   0.00125   0.00538   0.00662   0.00843
   D23       -3.11239   0.00007   0.00031   0.00409   0.00438  -3.10801
   D24        0.01422   0.00009   0.00082   0.00033   0.00112   0.01534
   D25       -2.81467   0.00010  -0.00034   0.00330   0.00313  -2.81154
   D26       -3.06919  -0.00022  -0.00152  -0.00281  -0.00431  -3.07351
   D27        0.38510  -0.00022  -0.00268   0.00016  -0.00231   0.38279
   D28        0.00711  -0.00008  -0.00079  -0.00540  -0.00620   0.00091
   D29       -3.12696   0.00001  -0.00067  -0.00040  -0.00102  -3.12798
   D30        3.12121  -0.00002   0.00016  -0.00412  -0.00397   3.11724
   D31       -0.01286   0.00007   0.00028   0.00088   0.00121  -0.01165
   D32       -0.01294   0.00000  -0.00001   0.00311   0.00312  -0.00982
   D33        2.78364   0.00035   0.00152  -0.00048   0.00127   2.78491
   D34        3.12098  -0.00010  -0.00013  -0.00199  -0.00218   3.11880
   D35       -0.36563   0.00025   0.00140  -0.00558  -0.00403  -0.36966
   D36        1.19707   0.00037  -0.00002   0.00806   0.00798   1.20504
   D37        3.02932  -0.00022   0.00003   0.00069   0.00085   3.03017
   D38       -0.61035  -0.00003   0.00000   0.00214   0.00191  -0.60844
   D39       -1.55744   0.00028  -0.00157   0.01187   0.01025  -1.54720
   D40        0.27481  -0.00031  -0.00153   0.00451   0.00312   0.27793
   D41        2.91833  -0.00012  -0.00155   0.00596   0.00418   2.92250
   D42       -0.91111   0.00024  -0.01081  -0.00905  -0.01989  -0.93099
   D43        1.20944  -0.00073  -0.01319  -0.01515  -0.02839   1.18105
   D44       -3.02505  -0.00044  -0.01326  -0.01494  -0.02818  -3.05322
   D45       -3.00321   0.00045  -0.01039  -0.01069  -0.02110  -3.02431
   D46       -0.88267  -0.00052  -0.01278  -0.01679  -0.02961  -0.91228
   D47        1.16603  -0.00023  -0.01285  -0.01657  -0.02939   1.13664
   D48        1.18356   0.00041  -0.01034  -0.01043  -0.02074   1.16281
   D49       -2.97908  -0.00057  -0.01272  -0.01653  -0.02925  -3.00833
   D50       -0.93038  -0.00027  -0.01279  -0.01632  -0.02904  -0.95942
   D51       -0.94355  -0.00049  -0.00324  -0.00414  -0.00737  -0.95092
   D52        1.15167  -0.00043  -0.00357  -0.00245  -0.00603   1.14564
   D53       -3.04949   0.00002  -0.00212  -0.00643  -0.00852  -3.05801
   D54       -3.06524  -0.00095  -0.00283  -0.00329  -0.00616  -3.07141
   D55       -0.97002  -0.00089  -0.00317  -0.00160  -0.00482  -0.97484
   D56        1.11200  -0.00044  -0.00172  -0.00558  -0.00732   1.10469
   D57        1.18006   0.00030  -0.00069   0.00103   0.00033   1.18039
   D58       -3.00790   0.00036  -0.00103   0.00272   0.00167  -3.00623
   D59       -0.92588   0.00081   0.00042  -0.00126  -0.00082  -0.92670
   D60       -1.05914  -0.00068  -0.01116   0.00781  -0.00337  -1.06251
   D61        1.99922   0.00037  -0.00639   0.03341   0.02701   2.02623
   D62        3.10110  -0.00059  -0.01071   0.00599  -0.00476   3.09634
   D63       -0.12373   0.00046  -0.00593   0.03159   0.02562  -0.09811
   D64        1.05141  -0.00082  -0.01234   0.01272   0.00038   1.05178
   D65       -2.17343   0.00022  -0.00757   0.03832   0.03076  -2.14266
   D66        3.05153   0.00027  -0.00189   0.00313   0.00189   3.05342
   D67       -0.00811  -0.00075  -0.00676  -0.02225  -0.02811  -0.03622
   D68       -3.07546  -0.00021  -0.00063  -0.01457  -0.01488  -3.09034
   D69       -0.02254   0.00092   0.00447   0.01248   0.01737  -0.00517
   D70       -0.40908   0.00059   0.00746   0.01388   0.02158  -0.38750
   D71        0.29164  -0.00010  -0.00058   0.00503   0.00383   0.29547
   D72       -1.06060   0.00009  -0.00682   0.00376  -0.00301  -1.06361
   D73        1.04339  -0.00025  -0.00726   0.00382  -0.00334   1.04006
   D74        3.07381  -0.00004  -0.00707   0.00164  -0.00540   3.06841
   D75        3.13067   0.00025  -0.00650   0.00519  -0.00130   3.12937
   D76       -1.04852  -0.00010  -0.00694   0.00526  -0.00163  -1.05015
   D77        0.98190   0.00011  -0.00675   0.00307  -0.00369   0.97821
   D78        1.03739   0.00032  -0.00630   0.00608  -0.00031   1.03708
   D79        3.14139  -0.00003  -0.00674   0.00614  -0.00064   3.14075
   D80       -1.11138   0.00018  -0.00655   0.00395  -0.00270  -1.11408
   D81        1.57945  -0.00043  -0.00575  -0.00052  -0.00622   1.57324
   D82       -1.46965  -0.00041  -0.00706   0.00483  -0.00224  -1.47190
   D83       -0.53097  -0.00037  -0.00564  -0.00057  -0.00619  -0.53716
   D84        2.70311  -0.00035  -0.00695   0.00478  -0.00222   2.70089
   D85       -2.56334   0.00010  -0.00510   0.00185  -0.00319  -2.56653
   D86        0.67073   0.00012  -0.00641   0.00720   0.00078   0.67152
   D87       -3.04333  -0.00008  -0.00202   0.00236   0.00028  -3.04305
   D88        0.15217  -0.00010  -0.00088   0.00152   0.00070   0.15287
   D89        0.01859  -0.00007  -0.00087  -0.00219  -0.00308   0.01551
   D90       -3.06910  -0.00009   0.00027  -0.00302  -0.00266  -3.07175
   D91        3.06209   0.00004   0.00136  -0.00188  -0.00041   3.06168
   D92       -0.09909  -0.00014   0.00008  -0.00554  -0.00538  -0.10446
   D93       -0.00749   0.00008   0.00037   0.00229   0.00267  -0.00482
   D94        3.11452  -0.00010  -0.00091  -0.00137  -0.00230   3.11223
   D95       -0.02314   0.00003   0.00107   0.00129   0.00239  -0.02075
   D96        2.96228  -0.00023  -0.00270   0.00931   0.00690   2.96918
   D97        3.06895  -0.00001  -0.00007   0.00189   0.00177   3.07072
   D98       -0.22883  -0.00028  -0.00384   0.00990   0.00628  -0.22254
   D99       -0.00680  -0.00007   0.00029  -0.00157  -0.00128  -0.00808
   D100       3.13513  -0.00016  -0.00131  -0.00157  -0.00286   3.13227
   D101      -3.12874   0.00012   0.00158   0.00209   0.00369  -3.12505
   D102       0.01319   0.00002  -0.00002   0.00210   0.00212   0.01531
   D103       0.01811   0.00001  -0.00083   0.00017  -0.00066   0.01745
   D104      -2.95082   0.00035   0.00286  -0.00739  -0.00443  -2.95525
   D105      -3.12383   0.00011   0.00080   0.00017   0.00095  -3.12288
   D106       0.19042   0.00044   0.00449  -0.00739  -0.00282   0.18760
   D107      -1.01745  -0.00017   0.00275  -0.00619  -0.00355  -1.02100
   D108      -2.87369   0.00054   0.00284   0.00323   0.00598  -2.86771
   D109       0.80189   0.00016   0.00231  -0.00055   0.00195   0.80384
   D110       1.92852  -0.00056  -0.00152   0.00292   0.00124   1.92975
   D111       0.07228   0.00016  -0.00144   0.01233   0.01076   0.08304
   D112      -2.53533  -0.00023  -0.00197   0.00856   0.00674  -2.52859
   D113      -1.15470  -0.00005  -0.00171   0.05043   0.04870  -1.10601
   D114       2.98288   0.00044   0.00043   0.05065   0.05115   3.03402
   D115       0.95898   0.00033  -0.00029   0.05161   0.05138   1.01036
   D116       0.96456  -0.00017  -0.00184   0.05041   0.04846   1.01301
   D117      -1.18105   0.00031   0.00031   0.05062   0.05091  -1.13014
   D118       3.07824   0.00021  -0.00042   0.05159   0.05114   3.12938
   D119       3.03962   0.00013  -0.00123   0.05299   0.05172   3.09134
   D120       0.89402   0.00062   0.00091   0.05320   0.05417   0.94819
   D121      -1.12988   0.00051   0.00019   0.05417   0.05440  -1.07547
   D122      -0.02650   0.00003  -0.00368   0.03627   0.03264   0.00614
   D123       3.09533   0.00015  -0.00167   0.02802   0.02645   3.12179
   D124       2.11973  -0.00080  -0.00648   0.03591   0.02944   2.14917
   D125      -1.04163  -0.00068  -0.00446   0.02766   0.02326  -1.01837
   D126      -2.14284   0.00026  -0.00415   0.03584   0.03162  -2.11122
   D127       0.97899   0.00038  -0.00214   0.02759   0.02544   1.00443
   D128       3.12507  -0.00016   0.00080  -0.01226  -0.01137   3.11370
   D129       0.00431  -0.00015   0.00031  -0.01005  -0.00973  -0.00542
   D130       0.00045  -0.00024  -0.00091  -0.00512  -0.00599  -0.00555
   D131      -3.12031  -0.00023  -0.00141  -0.00291  -0.00436  -3.12466
   D132      -3.12989   0.00025  -0.00036   0.01235   0.01201  -3.11788
   D133       0.01397   0.00000  -0.00130   0.00927   0.00801   0.02198
   D134      -0.00356   0.00033   0.00130   0.00599   0.00724   0.00369
   D135       3.14030   0.00008   0.00036   0.00291   0.00324  -3.13964
   D136       0.00286   0.00007   0.00019   0.00244   0.00260   0.00546
   D137      -3.12986   0.00019   0.00062  -0.00073  -0.00020  -3.13006
   D138       3.12544   0.00005   0.00066   0.00043   0.00111   3.12655
   D139      -0.00727   0.00017   0.00109  -0.00273  -0.00169  -0.00896
   D140       0.00554  -0.00030  -0.00123  -0.00475  -0.00596  -0.00042
   D141      -3.13549  -0.00023  -0.00094  -0.00247  -0.00339  -3.13888
   D142      -3.13832  -0.00005  -0.00030  -0.00168  -0.00196  -3.14028
   D143       0.00384   0.00001  -0.00001   0.00060   0.00060   0.00444
   D144      -0.00510   0.00014   0.00064   0.00143   0.00207  -0.00303
   D145       3.12772   0.00002   0.00028   0.00457   0.00484   3.13256
   D146       3.13592   0.00007   0.00034  -0.00090  -0.00055   3.13537
   D147      -0.01445  -0.00005  -0.00002   0.00224   0.00223  -0.01223
   D148      -1.21084  -0.00021  -0.00115  -0.01278  -0.01389  -1.22472
   D149       1.04247  -0.00067  -0.00056  -0.02857  -0.02905   1.01342
   D150       2.98790  -0.00007   0.00031  -0.01539  -0.01504   2.97286
   D151       1.94126  -0.00006  -0.00068  -0.01653  -0.01720   1.92406
   D152      -2.08862  -0.00053  -0.00010  -0.03232  -0.03237  -2.12099
   D153      -0.14319   0.00007   0.00078  -0.01914  -0.01836  -0.16155
   D154      -0.33924  -0.00011  -0.00063  -0.00354  -0.00472  -0.34396
   D155       2.10146   0.00037  -0.00129  -0.01110  -0.01234   2.08912
   D156       0.64084   0.00007  -0.00440   0.01287   0.00849   0.64933
   D157      -1.70400  -0.00004  -0.00269   0.02259   0.01963  -1.68437
   D158      -0.39507  -0.00018   0.00486  -0.04857  -0.04368  -0.43875
   D159      -2.64081   0.00003   0.00424  -0.03621  -0.03197  -2.67278
   D160       1.69639  -0.00046   0.00347  -0.04820  -0.04477   1.65162
   D161       1.80748  -0.00021   0.00383  -0.05296  -0.04911   1.75837
   D162      -0.43826  -0.00001   0.00321  -0.04059  -0.03740  -0.47566
   D163      -2.38424  -0.00050   0.00244  -0.05258  -0.05021  -2.43444
         Item               Value     Threshold  Converged?
 Maximum Force            0.008022     0.000450     NO 
 RMS     Force            0.000823     0.000300     NO 
 Maximum Displacement     0.156242     0.001800     NO 
 RMS     Displacement     0.032303     0.001200     NO 
 Predicted change in Energy=-6.427037D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.804004   -2.874365    3.002817
      2          6           0       -2.276525   -3.797324    1.866530
      3          6           0       -1.115404   -3.194077    1.122754
      4          6           0       -1.072515   -2.252162    0.105760
      5          7           0        0.227731   -3.444741    1.443480
      6          6           0        1.031530   -2.667971    0.649295
      7          7           0        0.267364   -1.925267   -0.170013
      8          6           0       -4.379336    0.022711    1.098028
      9          6           0       -5.113875    0.861936    0.036954
     10          6           0       -5.099058    0.198242   -1.366088
     11          6           0       -3.687904   -0.126574   -1.816562
     12          8           0       -2.868740    0.941855   -1.931331
     13          8           0       -3.275133   -1.309229   -2.016583
     14          6           0       -1.542792    4.005336    2.847997
     15          6           0       -1.442823    4.333159    1.334377
     16          6           0       -0.484227    3.429482    0.610990
     17          6           0       -0.679709    2.215228   -0.025914
     18          7           0        0.902138    3.650033    0.553102
     19          6           0        1.494024    2.593523   -0.091795
     20          7           0        0.557045    1.697851   -0.443384
     21          6           0        5.755631    0.166561    2.219774
     22          6           0        6.092290   -0.151092    0.744339
     23          6           0        4.864462   -0.271364   -0.115697
     24          6           0        3.515566   -0.143004    0.179095
     25          7           0        4.904936   -0.532224   -1.495406
     26          6           0        3.624278   -0.550180   -1.987291
     27          7           0        2.758672   -0.313688   -0.989926
     28          1           0       -3.663163   -3.341591    3.498351
     29          1           0       -3.121660   -1.907515    2.603325
     30          1           0       -2.030485   -2.696199    3.761141
     31          1           0       -3.085252   -3.997880    1.153896
     32          1           0       -1.987546   -4.770276    2.290082
     33          1           0       -1.892450   -1.839127   -0.460022
     34          1           0        0.549263   -4.111234    2.135188
     35          1           0        2.108359   -2.673986    0.681331
     36          1           0       -4.771531   -1.001221    1.115228
     37          1           0       -4.507728    0.455291    2.098975
     38          1           0       -3.304616   -0.028147    0.888238
     39          1           0       -6.158205    1.009260    0.344677
     40          1           0       -4.654172    1.856460   -0.035010
     41          1           0       -5.671711   -0.734447   -1.356946
     42          1           0       -5.558677    0.874415   -2.097862
     43          1           0       -1.904676    2.982684    2.996722
     44          1           0       -2.239596    4.690933    3.342807
     45          1           0       -0.569335    4.099499    3.343224
     46          1           0       -2.433130    4.227012    0.877026
     47          1           0       -1.150782    5.384876    1.203368
     48          1           0       -1.609663    1.716157   -0.246079
     49          1           0        1.381468    4.467873    0.909621
     50          1           0        2.551564    2.513766   -0.279104
     51          1           0        5.263360    1.140791    2.316768
     52          1           0        5.103156   -0.596350    2.660409
     53          1           0        6.670819    0.194991    2.819251
     54          1           0        6.681039   -1.078154    0.686883
     55          1           0        6.737037    0.645736    0.341172
     56          1           0        3.047539    0.074024    1.124339
     57          1           0        5.745363   -0.681868   -2.041940
     58          1           0        3.369703   -0.731346   -3.019786
     59          8           0       -0.735292   -0.159312   -2.310688
     60          1           0       -1.185903   -1.010505   -2.521061
     61          1           0       -1.830001    0.589141   -2.178218
     62         29           0        0.750071   -0.214541   -1.160839
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1699465      0.1001241      0.0838695
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3253.8917643381 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20486 LenP2D=   77650.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.48D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.002770    0.000739    0.001489 Ang=   0.37 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96688364     A.U. after   18 cycles
            NFock= 18  Conv=0.59D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20486 LenP2D=   77650.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000053970   -0.000613152    0.000341142
      3        6          -0.000290715    0.000855177   -0.001150607
      4        6           0.001286266   -0.001958101    0.001164628
      5        7           0.000741088    0.000353779    0.000097216
      6        6          -0.000144795   -0.000658756   -0.000089620
      7        7          -0.001172910    0.000923110    0.000533314
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000089632    0.001527066   -0.001443857
     10        6          -0.000943231   -0.000517673   -0.001008777
     11        6          -0.000661796    0.001040370    0.000215835
     12        8           0.003477807   -0.003508982   -0.000776775
     13        8          -0.001880072    0.001470563    0.000331198
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000222365    0.001021067   -0.000883165
     16        6           0.000343235   -0.000789872    0.000067149
     17        6           0.000387198   -0.000165512    0.000152344
     18        7          -0.000490273   -0.000520469    0.000009985
     19        6          -0.000409908    0.000290100    0.000988690
     20        7          -0.000114234    0.001068195   -0.000841754
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000868835    0.001447625    0.000385398
     23        6          -0.001153907    0.000044931   -0.000338374
     24        6           0.000402641    0.000714395   -0.000423236
     25        7          -0.000160247    0.000208168    0.000077792
     26        6           0.000351004   -0.000300312    0.000515384
     27        7           0.000082163   -0.001108851    0.000544905
     28        1          -0.000023393    0.000010494    0.000081490
     29        1           0.000022579   -0.000038588   -0.000079129
     30        1          -0.000117216    0.000024934   -0.000013750
     31        1           0.000204341    0.000607437    0.000071844
     32        1          -0.000110282    0.000228176   -0.000393736
     33        1          -0.000539147    0.000220949    0.000279573
     34        1          -0.000064701    0.000231646   -0.000058071
     35        1          -0.000080659    0.000097848    0.000065188
     36        1          -0.000327391   -0.000781491    0.000864003
     37        1           0.000023063   -0.000171020    0.000064452
     38        1           0.001326828   -0.000509378    0.000086595
     39        1           0.000113031   -0.000286244   -0.001016064
     40        1          -0.000386468   -0.000001014   -0.000129693
     41        1           0.000001498   -0.000504110    0.000255555
     42        1           0.000435240    0.000446261   -0.000079008
     43        1          -0.000173977   -0.000763574    0.000569496
     44        1          -0.000384382    0.000272474   -0.000118164
     45        1           0.000741729    0.000074520    0.000694862
     46        1           0.000340953   -0.000034093   -0.000331962
     47        1           0.000126089   -0.000313574   -0.000232590
     48        1           0.000057173    0.000667488    0.000230040
     49        1          -0.000118754   -0.000074707   -0.000192371
     50        1          -0.000075854    0.000087742   -0.000429466
     51        1          -0.000420815    0.000508023   -0.000374006
     52        1          -0.000477572   -0.000749527   -0.000446623
     53        1           0.000842495    0.000386753   -0.000414940
     54        1          -0.000633031   -0.000300845    0.000699471
     55        1          -0.000073074   -0.000399084    0.000713013
     56        1           0.000280835   -0.000225709    0.000499616
     57        1          -0.000168555    0.000102328    0.000031288
     58        1           0.000040602    0.000129490    0.000012697
     59        8           0.001392858   -0.001101581   -0.000234952
     60        1           0.001702382   -0.001572913   -0.000765475
     61        1          -0.006279098    0.004645443    0.000482970
     62       29           0.001719364    0.000112979    0.000139880
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006279098 RMS     0.000910152

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004122396 RMS     0.000569859
 Search for a local minimum.
 Step number  23 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23
 DE= -1.01D-03 DEPred=-6.43D-04 R= 1.56D+00
 TightC=F SS=  1.41D+00  RLast= 2.96D-01 DXNew= 2.5227D+00 8.8814D-01
 Trust test= 1.56D+00 RLast= 2.96D-01 DXMaxT set to 1.50D+00
 ITU=  1  1  1  0 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  1  0
     Eigenvalues ---    0.00222   0.00232   0.00291   0.00308   0.00342
     Eigenvalues ---    0.00388   0.00470   0.00586   0.00776   0.00852
     Eigenvalues ---    0.01124   0.01440   0.01613   0.01640   0.01724
     Eigenvalues ---    0.01804   0.01839   0.02019   0.02169   0.02212
     Eigenvalues ---    0.02287   0.02321   0.02346   0.02352   0.02385
     Eigenvalues ---    0.02412   0.02453   0.02510   0.02525   0.02568
     Eigenvalues ---    0.02615   0.02707   0.02721   0.02728   0.02832
     Eigenvalues ---    0.03488   0.03800   0.03997   0.04077   0.04081
     Eigenvalues ---    0.04265   0.04625   0.04820   0.05028   0.05224
     Eigenvalues ---    0.05372   0.05385   0.05465   0.05480   0.05485
     Eigenvalues ---    0.05501   0.05538   0.05568   0.05579   0.05582
     Eigenvalues ---    0.05596   0.06237   0.07643   0.08294   0.08611
     Eigenvalues ---    0.09114   0.09406   0.09442   0.09520   0.10600
     Eigenvalues ---    0.10943   0.11421   0.12261   0.12557   0.12744
     Eigenvalues ---    0.12879   0.12889   0.13049   0.14132   0.14397
     Eigenvalues ---    0.14969   0.15749   0.15913   0.15952   0.15972
     Eigenvalues ---    0.15992   0.15992   0.15994   0.15997   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16005   0.16014   0.16026   0.16048   0.16119
     Eigenvalues ---    0.16193   0.16413   0.16721   0.18628   0.19880
     Eigenvalues ---    0.21805   0.22119   0.22156   0.22482   0.22680
     Eigenvalues ---    0.22708   0.22912   0.22943   0.23223   0.23587
     Eigenvalues ---    0.24459   0.24616   0.24909   0.25037   0.25381
     Eigenvalues ---    0.27911   0.28716   0.29037   0.29161   0.29549
     Eigenvalues ---    0.30577   0.31356   0.32158   0.32860   0.33451
     Eigenvalues ---    0.35198   0.35917   0.37142   0.37199   0.37209
     Eigenvalues ---    0.37226   0.37228   0.37229   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37231   0.37232   0.37234
     Eigenvalues ---    0.37235   0.37237   0.37245   0.37278   0.37286
     Eigenvalues ---    0.37313   0.37383   0.37530   0.38041   0.43070
     Eigenvalues ---    0.43619   0.43816   0.46901   0.47022   0.47303
     Eigenvalues ---    0.47688   0.47690   0.47704   0.50444   0.50708
     Eigenvalues ---    0.51001   0.57083   0.58305   0.58586   0.59775
     Eigenvalues ---    0.59793   0.59911   0.72591   0.752161000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20
 RFO step:  Lambda=-3.80778123D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=F Rises=F  En-DIIS coefs:    0.88564    0.00000    0.00124    0.11311
 Iteration  1 RMS(Cart)=  0.06673889 RMS(Int)=  0.00856800
 Iteration  2 RMS(Cart)=  0.01687476 RMS(Int)=  0.00032826
 Iteration  3 RMS(Cart)=  0.00022279 RMS(Int)=  0.00030299
 New curvilinear step failed, DQL= 5.71D-07 SP=-1.21D-01.
 ITry= 1 IFail=1 DXMaxC= 2.78D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05916768 RMS(Int)=  0.00651456
 Iteration  2 RMS(Cart)=  0.01275816 RMS(Int)=  0.00024182
 Iteration  3 RMS(Cart)=  0.00012711 RMS(Int)=  0.00023066
 New curvilinear step failed, DQL= 2.22D-07 SP=-1.21D-01.
 ITry= 2 IFail=1 DXMaxC= 2.48D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05178002 RMS(Int)=  0.00447353
 Iteration  2 RMS(Cart)=  0.00861555 RMS(Int)=  0.00017016
 Iteration  3 RMS(Cart)=  0.00005781 RMS(Int)=  0.00016684
 New curvilinear step failed, DQL= 6.43D-08 SP=-1.20D-01.
 ITry= 3 IFail=1 DXMaxC= 2.19D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04466779 RMS(Int)=  0.00246485
 Iteration  2 RMS(Cart)=  0.00447797 RMS(Int)=  0.00011213
 Iteration  3 RMS(Cart)=  0.00001566 RMS(Int)=  0.00011175
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011175
 ITry= 4 IFail=0 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042  -0.00005   0.00000   0.00000   0.00000  -5.82042
    Y1       -3.67066   0.00021   0.00000   0.00000   0.00000  -3.67066
    Z1        6.21175   0.00044   0.00000   0.00000   0.00000   6.21175
    X8       -8.44796  -0.00037   0.00000   0.00000   0.00000  -8.44796
    Y8        1.27809   0.00034   0.00000   0.00000   0.00000   1.27809
    Z8        1.69547  -0.00222   0.00000   0.00000   0.00000   1.69547
   X14       -2.73342   0.00008   0.00000   0.00000   0.00000  -2.73342
   Y14        8.96344   0.00027   0.00000   0.00000   0.00000   8.96344
   Z14        3.83787  -0.00017   0.00000   0.00000   0.00000   3.83787
   X21       10.66066  -0.00029   0.00000   0.00000   0.00000  10.66066
   Y21        0.91711   0.00103   0.00000   0.00000   0.00000   0.91711
   Z21        4.16703   0.00095   0.00000   0.00000   0.00000   4.16703
    R1        2.94048  -0.00041  -0.00004  -0.00112  -0.00085   2.93962
    R2        2.07182   0.00006   0.00006  -0.00056  -0.00037   2.07145
    R3        2.06603   0.00000  -0.00007   0.00025   0.00012   2.06615
    R4        2.07451  -0.00009  -0.00009  -0.00036  -0.00030   2.07421
    R5        2.84422  -0.00030  -0.00001   0.00040   0.00031   2.84453
    R6        2.07191  -0.00035  -0.00013  -0.00112  -0.00092   2.07099
    R7        2.07830  -0.00042  -0.00036   0.00003  -0.00034   2.07796
    R8        2.62074  -0.00180  -0.00055  -0.00212  -0.00203   2.61872
    R9        2.65216   0.00022  -0.00005   0.00136   0.00092   2.65309
   R10        2.65786  -0.00065  -0.00042   0.00115   0.00040   2.65826
   R11        2.03793   0.00030   0.00046  -0.00155  -0.00063   2.03730
   R12        2.59120  -0.00050  -0.00029  -0.00009  -0.00033   2.59087
   R13        1.91419  -0.00019  -0.00007  -0.00067  -0.00053   1.91365
   R14        2.54013   0.00012   0.00030  -0.00311  -0.00189   2.53825
   R15        2.03584  -0.00008  -0.00006  -0.00018  -0.00019   2.03565
   R16        3.84564   0.00025  -0.00136   0.02301   0.01479   3.86043
   R17        2.90903   0.00394   0.00190   0.00935   0.00849   2.91752
   R18        2.07229   0.00098   0.00043   0.00051   0.00081   2.07310
   R19        2.07483  -0.00004   0.00010  -0.00098  -0.00061   2.07422
   R20        2.07149   0.00135   0.00032   0.00068   0.00077   2.07226
   R21        2.93318   0.00021   0.00072  -0.00334  -0.00159   2.93159
   R22        2.07614  -0.00041  -0.00016  -0.00123  -0.00102   2.07512
   R23        2.07490  -0.00016  -0.00003   0.00036   0.00023   2.07513
   R24        2.86578  -0.00104  -0.00032  -0.00983  -0.00723   2.85855
   R25        2.06830   0.00044   0.00002   0.00298   0.00211   2.07041
   R26        2.07350   0.00013  -0.00023   0.00082   0.00035   2.07384
   R27        2.55340  -0.00078  -0.00271   0.02216   0.01249   2.56589
   R28        2.39710  -0.00123   0.00169  -0.01953  -0.01230   2.38480
   R29        2.12486  -0.00412   0.01139  -0.18183  -0.11581   2.00905
   R30        4.10058   0.00176  -0.03449   0.39887   0.24477   4.34535
   R31        2.93273   0.00133   0.00061   0.00037   0.00083   2.93356
   R32        2.06914   0.00090   0.00041   0.00097   0.00109   2.07023
   R33        2.07045   0.00039   0.00022  -0.00027   0.00004   2.07049
   R34        2.07159   0.00098   0.00044   0.00148   0.00149   2.07307
   R35        2.84014  -0.00027   0.00018   0.00036   0.00043   2.84057
   R36        2.07108  -0.00017  -0.00008  -0.00053  -0.00045   2.07063
   R37        2.07746  -0.00018  -0.00021   0.00077   0.00033   2.07779
   R38        2.61730  -0.00076  -0.00015  -0.00150  -0.00121   2.61609
   R39        2.65505  -0.00087  -0.00045  -0.00041  -0.00072   2.65433
   R40        2.65338  -0.00027  -0.00009   0.00007  -0.00006   2.65332
   R41        2.03737  -0.00038  -0.00011  -0.00188  -0.00142   2.03594
   R42        2.59274  -0.00072  -0.00049   0.00112   0.00030   2.59304
   R43        1.91388  -0.00017  -0.00006  -0.00054  -0.00044   1.91344
   R44        2.53799  -0.00027   0.00012  -0.00199  -0.00128   2.53670
   R45        2.03515  -0.00003  -0.00005   0.00031   0.00017   2.03532
   R46        3.87705   0.00051  -0.00116   0.02833   0.01867   3.89572
   R47        2.92215  -0.00235  -0.00110  -0.01825  -0.01388   2.90827
   R48        2.07083   0.00066   0.00028   0.00238   0.00194   2.07277
   R49        2.07174   0.00052   0.00025   0.00127   0.00116   2.07290
   R50        2.06815   0.00050   0.00023   0.00062   0.00065   2.06880
   R51        2.84194   0.00009   0.00009  -0.00376  -0.00253   2.83941
   R52        2.07816   0.00002  -0.00001   0.00037   0.00025   2.07841
   R53        2.08143  -0.00063  -0.00051   0.00060  -0.00009   2.08134
   R54        2.62046  -0.00053  -0.00022  -0.00166  -0.00137   2.61909
   R55        2.65457  -0.00057  -0.00034  -0.00048  -0.00068   2.65389
   R56        2.65143   0.00012  -0.00016   0.00074   0.00037   2.65181
   R57        2.03498   0.00021   0.00006   0.00102   0.00078   2.03576
   R58        2.59269  -0.00065  -0.00030  -0.00126  -0.00119   2.59150
   R59        1.91545  -0.00018  -0.00006  -0.00054  -0.00044   1.91500
   R60        2.53529  -0.00013   0.00009  -0.00108  -0.00066   2.53463
   R61        2.03852  -0.00006  -0.00002  -0.00036  -0.00027   2.03825
   R62        3.81403   0.00018  -0.00120   0.01320   0.00805   3.82208
   R63        1.86293   0.00127   0.00043  -0.01103  -0.00700   1.85593
   R64        2.51846   0.00366  -0.01952   0.21275   0.12957   2.64803
   R65        3.55123   0.00179   0.00160   0.00512   0.00515   3.55638
    A1        1.92083   0.00007   0.00016   0.00039   0.00047   1.92130
    A2        1.93500  -0.00016  -0.00036  -0.00026  -0.00054   1.93446
    A3        1.94104   0.00013   0.00009   0.00137   0.00104   1.94208
    A4        1.89056   0.00004  -0.00007   0.00095   0.00062   1.89117
    A5        1.88506  -0.00009  -0.00002  -0.00043  -0.00031   1.88475
    A6        1.88979   0.00001   0.00020  -0.00207  -0.00129   1.88850
    A7        1.96562   0.00005  -0.00081   0.01193   0.00766   1.97328
    A8        1.91038  -0.00028  -0.00058  -0.00254  -0.00239   1.90799
    A9        1.90983   0.00022   0.00055  -0.00097  -0.00017   1.90967
   A10        1.89775  -0.00011  -0.00009  -0.00575  -0.00414   1.89361
   A11        1.92004   0.00000   0.00047  -0.00229  -0.00118   1.91886
   A12        1.85700   0.00012   0.00052  -0.00116  -0.00028   1.85672
   A13        2.28957  -0.00083  -0.00136   0.01089   0.00623   2.29580
   A14        2.15770   0.00073   0.00118  -0.00785  -0.00433   2.15337
   A15        1.83308   0.00010   0.00008  -0.00143  -0.00096   1.83212
   A16        1.90827   0.00054   0.00016   0.00135   0.00113   1.90940
   A17        2.24125  -0.00071  -0.00075  -0.00004  -0.00081   2.24044
   A18        2.13226   0.00018   0.00066  -0.00084   0.00005   2.13230
   A19        1.90442  -0.00030  -0.00007   0.00002  -0.00004   1.90438
   A20        2.18627   0.00013   0.00006  -0.00057  -0.00035   2.18592
   A21        2.19219   0.00016   0.00002   0.00044   0.00032   2.19252
   A22        1.91004  -0.00002  -0.00007   0.00074   0.00044   1.91049
   A23        2.17189   0.00000   0.00009  -0.00139  -0.00088   2.17101
   A24        2.20117   0.00002  -0.00002   0.00071   0.00048   2.20165
   A25        1.86884  -0.00032  -0.00011  -0.00081  -0.00070   1.86813
   A26        2.11392   0.00108   0.00228   0.00158   0.00339   2.11732
   A27        2.24772  -0.00070  -0.00126  -0.00268  -0.00307   2.24466
   A28        1.92751   0.00068   0.00056   0.00533   0.00426   1.93176
   A29        1.93670  -0.00005  -0.00087   0.00012  -0.00078   1.93592
   A30        1.94035   0.00051   0.00072   0.00578   0.00476   1.94510
   A31        1.88784  -0.00052  -0.00060  -0.00365  -0.00315   1.88469
   A32        1.88633  -0.00046  -0.00015  -0.00476  -0.00350   1.88282
   A33        1.88326  -0.00022   0.00031  -0.00338  -0.00202   1.88124
   A34        1.96643   0.00131   0.00163   0.00813   0.00736   1.97379
   A35        1.91093   0.00003  -0.00021   0.00380   0.00248   1.91341
   A36        1.91686  -0.00006   0.00034   0.00590   0.00438   1.92124
   A37        1.89610  -0.00102  -0.00137  -0.01950  -0.01503   1.88107
   A38        1.90081  -0.00047  -0.00029   0.00546   0.00346   1.90427
   A39        1.87012   0.00014  -0.00023  -0.00469  -0.00351   1.86662
   A40        1.94870  -0.00086  -0.00248   0.00448   0.00061   1.94931
   A41        1.93032   0.00007  -0.00020   0.00331   0.00215   1.93248
   A42        1.91276   0.00031  -0.00077   0.00562   0.00316   1.91593
   A43        1.88265   0.00042   0.00073   0.00024   0.00091   1.88356
   A44        1.90040  -0.00008   0.00053  -0.00851  -0.00537   1.89503
   A45        1.88762   0.00017   0.00233  -0.00576  -0.00171   1.88591
   A46        2.00424   0.00049   0.00215  -0.01093  -0.00529   1.99896
   A47        2.15236  -0.00015  -0.00264   0.01867   0.01076   2.16313
   A48        2.12534  -0.00034   0.00039  -0.00703  -0.00510   2.12023
   A49        1.90780   0.00135   0.00075   0.02197   0.01582   1.92362
   A50        1.79426   0.00026  -0.00203  -0.00653  -0.00719   1.78707
   A51        1.92949   0.00045   0.00020   0.00225   0.00178   1.93127
   A52        1.92757  -0.00051  -0.00046  -0.00532  -0.00418   1.92340
   A53        1.94470   0.00041   0.00012   0.00585   0.00422   1.94892
   A54        1.88904  -0.00002   0.00005  -0.00038  -0.00022   1.88882
   A55        1.88846  -0.00038  -0.00029  -0.00106  -0.00105   1.88742
   A56        1.88282   0.00004   0.00039  -0.00150  -0.00067   1.88215
   A57        1.96439  -0.00023  -0.00024   0.00756   0.00505   1.96944
   A58        1.90534   0.00030   0.00032  -0.00280  -0.00164   1.90370
   A59        1.91285   0.00039   0.00024   0.00384   0.00292   1.91577
   A60        1.89361  -0.00025  -0.00009  -0.00706  -0.00504   1.88857
   A61        1.92669  -0.00011  -0.00033  -0.00060  -0.00077   1.92592
   A62        1.85768  -0.00010   0.00013  -0.00162  -0.00100   1.85668
   A63        2.28956  -0.00011   0.00051  -0.00224  -0.00107   2.28849
   A64        2.15892  -0.00010  -0.00042   0.00279   0.00156   2.16048
   A65        1.83169   0.00021   0.00008  -0.00061  -0.00035   1.83134
   A66        1.91288  -0.00009  -0.00017   0.00205   0.00125   1.91413
   A67        2.24143  -0.00055  -0.00007  -0.00925  -0.00654   2.23489
   A68        2.12760   0.00065   0.00019   0.00712   0.00519   2.13278
   A69        1.90093   0.00003   0.00021  -0.00100  -0.00050   1.90042
   A70        2.18862  -0.00004  -0.00023   0.00119   0.00059   2.18921
   A71        2.19335   0.00001   0.00001  -0.00051  -0.00036   2.19299
   A72        1.91306   0.00003  -0.00014   0.00168   0.00102   1.91408
   A73        2.16808   0.00005   0.00022  -0.00124  -0.00065   2.16743
   A74        2.20205  -0.00008  -0.00009  -0.00045  -0.00040   2.20165
   A75        1.86600  -0.00017   0.00003  -0.00194  -0.00131   1.86469
   A76        2.12976   0.00036   0.00086  -0.00978  -0.00593   2.12383
   A77        2.27515  -0.00022  -0.00213   0.01505   0.00849   2.28364
   A78        1.94430  -0.00020  -0.00038  -0.00443  -0.00349   1.94081
   A79        1.94993  -0.00094  -0.00090  -0.00515  -0.00452   1.94541
   A80        1.92402  -0.00060  -0.00062  -0.00578  -0.00467   1.91934
   A81        1.89202   0.00051   0.00054   0.00315   0.00273   1.89475
   A82        1.87976   0.00035   0.00059   0.00067   0.00105   1.88081
   A83        1.87089   0.00097   0.00088   0.01250   0.00963   1.88052
   A84        1.96528  -0.00096  -0.00149  -0.00930  -0.00799   1.95730
   A85        1.91727  -0.00016  -0.00117  -0.00456  -0.00436   1.91290
   A86        1.90507   0.00002   0.00047  -0.00127  -0.00042   1.90465
   A87        1.91749   0.00035  -0.00023   0.00287   0.00175   1.91925
   A88        1.90333   0.00067   0.00154   0.00869   0.00761   1.91095
   A89        1.85184   0.00014   0.00103   0.00448   0.00415   1.85598
   A90        2.29857  -0.00036  -0.00098   0.00049  -0.00062   2.29795
   A91        2.15677  -0.00001   0.00077  -0.00512  -0.00283   2.15394
   A92        1.82763   0.00037   0.00023   0.00426   0.00321   1.83084
   A93        1.91385  -0.00027  -0.00017  -0.00324  -0.00245   1.91140
   A94        2.24982  -0.00033  -0.00053  -0.00021  -0.00070   2.24912
   A95        2.11929   0.00061   0.00072   0.00378   0.00334   2.12263
   A96        1.90463  -0.00011  -0.00005  -0.00357  -0.00254   1.90209
   A97        2.19062   0.00010   0.00017   0.00141   0.00116   2.19178
   A98        2.18793   0.00001  -0.00013   0.00216   0.00139   2.18932
   A99        1.91072   0.00017  -0.00003   0.00205   0.00141   1.91213
   A100       2.17200  -0.00010   0.00009  -0.00266  -0.00177   2.17023
   A101       2.20047  -0.00007  -0.00007   0.00060   0.00036   2.20082
   A102       1.86793  -0.00016   0.00002   0.00054   0.00039   1.86833
   A103       2.21610   0.00069   0.00040   0.00307   0.00255   2.21865
   A104       2.19914  -0.00053  -0.00044  -0.00352  -0.00293   2.19620
   A105       1.70183  -0.00029  -0.00256   0.02564   0.01620   1.71802
   A106       2.05611   0.00048   0.00146  -0.02789  -0.01840   2.03771
   A107       2.22049   0.00014   0.00162   0.00152   0.00213   2.22262
   A108       2.10522  -0.00076   0.01265  -0.11925  -0.06986   2.03536
   A109       2.84661  -0.00024  -0.00832   0.07660   0.04532   2.89193
   A110       2.20310  -0.00014   0.00441  -0.03664  -0.02120   2.18190
   A111       1.72494  -0.00041   0.00046  -0.01493  -0.01005   1.71489
   A112       1.70634   0.00042  -0.00151   0.01484   0.00888   1.71522
   A113       1.68083   0.00021   0.00016   0.00120   0.00084   1.68167
   A114       1.68324  -0.00004  -0.00121   0.01481   0.00917   1.69242
   A115       2.56784  -0.00012  -0.00018   0.00372   0.00248   2.57032
    D1        3.11606  -0.00017   0.00178  -0.02025  -0.01239   3.10366
    D2        1.00284   0.00013   0.00283  -0.01908  -0.01053   0.99231
    D3       -1.02585   0.00002   0.00222  -0.01570  -0.00875  -1.03460
    D4        1.02479  -0.00016   0.00199  -0.02153  -0.01312   1.01167
    D5       -1.08843   0.00014   0.00304  -0.02036  -0.01126  -1.09968
    D6       -3.11712   0.00003   0.00243  -0.01698  -0.00947  -3.12659
    D7       -1.07885  -0.00015   0.00192  -0.01965  -0.01182  -1.09067
    D8        3.09112   0.00015   0.00297  -0.01848  -0.00995   3.08116
    D9        1.06243   0.00004   0.00236  -0.01510  -0.00817   1.05426
   D10       -1.41158   0.00019   0.00875  -0.11563  -0.07219  -1.48376
   D11        1.63650   0.00018   0.00727  -0.08918  -0.05512   1.58138
   D12        0.70884  -0.00022   0.00743  -0.11506  -0.07311   0.63572
   D13       -2.52627  -0.00022   0.00596  -0.08861  -0.05605  -2.58232
   D14        2.73607  -0.00013   0.00827  -0.12101  -0.07646   2.65961
   D15       -0.49904  -0.00014   0.00679  -0.09456  -0.05939  -0.55843
   D16        3.04658   0.00012  -0.00159   0.01742   0.01071   3.05729
   D17       -0.15199   0.00027  -0.00011   0.02685   0.01873  -0.13327
   D18       -0.01442   0.00009  -0.00039  -0.00496  -0.00382  -0.01823
   D19        3.07019   0.00024   0.00109   0.00446   0.00420   3.07439
   D20       -3.06033  -0.00016   0.00115  -0.02197  -0.01422  -3.07456
   D21        0.10642  -0.00003   0.00060  -0.01730  -0.01149   0.09493
   D22        0.00843  -0.00021  -0.00010  -0.00067  -0.00060   0.00782
   D23       -3.10801  -0.00008  -0.00065   0.00399   0.00213  -3.10587
   D24        0.01534   0.00006   0.00073   0.00889   0.00693   0.02227
   D25       -2.81154   0.00007  -0.00170   0.01499   0.00875  -2.80279
   D26       -3.07351  -0.00004  -0.00059   0.00015  -0.00046  -3.07397
   D27        0.38279  -0.00004  -0.00302   0.00624   0.00136   0.38415
   D28        0.00091   0.00026   0.00056   0.00633   0.00501   0.00592
   D29       -3.12798   0.00013  -0.00034   0.00167   0.00087  -3.12711
   D30        3.11724   0.00013   0.00112   0.00163   0.00225   3.11949
   D31       -0.01165   0.00000   0.00021  -0.00303  -0.00189  -0.01355
   D32       -0.00982  -0.00019  -0.00079  -0.00922  -0.00723  -0.01705
   D33        2.78491   0.00024   0.00271  -0.01487  -0.00762   2.77729
   D34        3.11880  -0.00006   0.00014  -0.00449  -0.00301   3.11580
   D35       -0.36966   0.00038   0.00364  -0.01014  -0.00339  -0.37305
   D36        1.20504   0.00035  -0.00272   0.05487   0.03563   1.24068
   D37        3.03017   0.00024  -0.00050   0.03166   0.02178   3.05195
   D38       -0.60844   0.00011  -0.00131   0.03600   0.02401  -0.58443
   D39       -1.54720   0.00016  -0.00615   0.06178   0.03700  -1.51020
   D40        0.27793   0.00006  -0.00393   0.03856   0.02315   0.30107
   D41        2.92250  -0.00008  -0.00474   0.04291   0.02538   2.94788
   D42       -0.93099  -0.00004  -0.00914  -0.06613  -0.05544  -0.98643
   D43        1.18105  -0.00045  -0.00995  -0.08285  -0.06793   1.11311
   D44       -3.05322  -0.00029  -0.01015  -0.08285  -0.06815  -3.12137
   D45       -3.02431   0.00019  -0.00820  -0.06514  -0.05378  -3.07809
   D46       -0.91228  -0.00022  -0.00900  -0.08186  -0.06627  -0.97855
   D47        1.13664  -0.00006  -0.00920  -0.08185  -0.06649   1.07015
   D48        1.16281   0.00016  -0.00849  -0.06481  -0.05388   1.10894
   D49       -3.00833  -0.00024  -0.00929  -0.08153  -0.06637  -3.07471
   D50       -0.95942  -0.00008  -0.00949  -0.08152  -0.06659  -1.02601
   D51       -0.95092  -0.00040  -0.00340  -0.03911  -0.03076  -0.98168
   D52        1.14564  -0.00039  -0.00424  -0.03359  -0.02774   1.11790
   D53       -3.05801   0.00005  -0.00198  -0.03511  -0.02652  -3.08454
   D54       -3.07141  -0.00058  -0.00324  -0.03563  -0.02817  -3.09958
   D55       -0.97484  -0.00058  -0.00408  -0.03011  -0.02516  -1.00000
   D56        1.10469  -0.00013  -0.00181  -0.03163  -0.02394   1.08075
   D57        1.18039   0.00007  -0.00207  -0.02232  -0.01768   1.16271
   D58       -3.00623   0.00007  -0.00292  -0.01679  -0.01467  -3.02090
   D59       -0.92670   0.00052  -0.00065  -0.01832  -0.01345  -0.94015
   D60       -1.06251  -0.00021  -0.01636   0.05815   0.02441  -1.03810
   D61        2.02623  -0.00022  -0.01829   0.07306   0.03287   2.05910
   D62        3.09634  -0.00003  -0.01506   0.05108   0.02074   3.11708
   D63       -0.09811  -0.00005  -0.01698   0.06599   0.02920  -0.06890
   D64        1.05178  -0.00043  -0.01854   0.06235   0.02515   1.07693
   D65       -2.14266  -0.00044  -0.02046   0.07726   0.03361  -2.10905
   D66        3.05342  -0.00005  -0.00316  -0.01064  -0.01106   3.04236
   D67       -0.03622  -0.00004  -0.00114  -0.02615  -0.01982  -0.05605
   D68       -3.09034   0.00010   0.00429  -0.00712  -0.00099  -3.09133
   D69       -0.00517   0.00010   0.00230   0.00875   0.00808   0.00291
   D70       -0.38750  -0.00012   0.00638  -0.03700  -0.01938  -0.40688
   D71        0.29547  -0.00016  -0.00254   0.01402   0.00745   0.30291
   D72       -1.06361   0.00009  -0.00669  -0.00952  -0.01335  -1.07696
   D73        1.04006  -0.00016  -0.00675  -0.01546  -0.01757   1.02249
   D74        3.06841   0.00011  -0.00627  -0.01683  -0.01806   3.05036
   D75        3.12937   0.00016  -0.00658  -0.00706  -0.01152   3.11785
   D76       -1.05015  -0.00010  -0.00663  -0.01300  -0.01574  -1.06589
   D77        0.97821   0.00017  -0.00616  -0.01437  -0.01623   0.96197
   D78        1.03708   0.00018  -0.00684  -0.00546  -0.01065   1.02643
   D79        3.14075  -0.00007  -0.00690  -0.01139  -0.01487   3.12588
   D80       -1.11408   0.00020  -0.00642  -0.01276  -0.01536  -1.12944
   D81        1.57324  -0.00014  -0.00701  -0.02094  -0.02167   1.55156
   D82       -1.47190  -0.00023  -0.01003  -0.01997  -0.02402  -1.49592
   D83       -0.53716  -0.00020  -0.00719  -0.01741  -0.01938  -0.55654
   D84        2.70089  -0.00029  -0.01021  -0.01645  -0.02172   2.67917
   D85       -2.56653   0.00012  -0.00711  -0.01104  -0.01484  -2.58138
   D86        0.67152   0.00003  -0.01013  -0.01007  -0.01719   0.65433
   D87       -3.04305  -0.00004  -0.00244  -0.00839  -0.00832  -3.05137
   D88        0.15287  -0.00013  -0.00147  -0.00695  -0.00633   0.14654
   D89        0.01551   0.00002   0.00014  -0.00905  -0.00621   0.00930
   D90       -3.07175  -0.00006   0.00111  -0.00761  -0.00422  -3.07598
   D91        3.06168   0.00004   0.00197   0.00540   0.00577   3.06745
   D92       -0.10446  -0.00007   0.00148  -0.00808  -0.00416  -0.10862
   D93       -0.00482  -0.00002  -0.00040   0.00629   0.00401  -0.00081
   D94        3.11223  -0.00012  -0.00088  -0.00719  -0.00592   3.10630
   D95       -0.02075  -0.00002   0.00018   0.00861   0.00622  -0.01453
   D96        2.96918  -0.00028  -0.00648   0.03057   0.01498   2.98416
   D97        3.07072   0.00002  -0.00073   0.00669   0.00394   3.07465
   D98       -0.22254  -0.00024  -0.00738   0.02866   0.01270  -0.20984
   D99       -0.00808   0.00001   0.00053  -0.00115  -0.00027  -0.00836
   D100       3.13227  -0.00014  -0.00097  -0.00826  -0.00675   3.12552
   D101      -3.12505   0.00011   0.00102   0.01235   0.00967  -3.11538
   D102       0.01531  -0.00004  -0.00048   0.00524   0.00319   0.01850
   D103       0.01745   0.00000  -0.00043  -0.00449  -0.00358   0.01386
   D104      -2.95525   0.00023   0.00645  -0.02578  -0.01159  -2.96684
   D105      -3.12288   0.00016   0.00110   0.00279   0.00305  -3.11983
   D106       0.18760   0.00038   0.00799  -0.01849  -0.00495   0.18265
   D107      -1.02100  -0.00003   0.00362   0.00442   0.00679  -1.01421
   D108      -2.86771   0.00037   0.00139   0.03440   0.02547  -2.84224
   D109       0.80384   0.00044   0.00201   0.02377   0.01853   0.82237
   D110       1.92975  -0.00034  -0.00434   0.02960   0.01646   1.94621
   D111       0.08304   0.00007  -0.00656   0.05958   0.03514   0.11818
   D112      -2.52859   0.00013  -0.00595   0.04895   0.02820  -2.50039
   D113      -1.10601  -0.00002  -0.00892   0.06610   0.03737  -1.06864
   D114       3.03402   0.00030  -0.00679   0.07221   0.04376   3.07778
   D115       1.01036   0.00021  -0.00763   0.07011   0.04147   1.05182
   D116       1.01301  -0.00017  -0.00913   0.06340   0.03526   1.04828
   D117      -1.13014   0.00016  -0.00699   0.06950   0.04165  -1.08849
   D118       3.12938   0.00007  -0.00783   0.06741   0.03936  -3.11445
   D119       3.09134   0.00005  -0.00901   0.07194   0.04135   3.13269
   D120       0.94819   0.00038  -0.00687   0.07804   0.04774   0.99592
   D121      -1.07547   0.00029  -0.00771   0.07595   0.04544  -1.03003
   D122       0.00614  -0.00001  -0.01535   0.12307   0.07078   0.07691
   D123       3.12179   0.00004  -0.01133   0.10058   0.05906  -3.10234
   D124       2.14917  -0.00062  -0.01803   0.11279   0.06091   2.21007
   D125      -1.01837  -0.00057  -0.01401   0.09031   0.04919  -0.96918
   D126      -2.11122   0.00012  -0.01603   0.12473   0.07129  -2.03993
   D127       1.00443   0.00018  -0.01201   0.10224   0.05957   1.06400
   D128       3.11370   0.00011   0.00375  -0.01167  -0.00443   3.10926
   D129      -0.00542  -0.00009   0.00281  -0.02931  -0.01771  -0.02312
   D130      -0.00555   0.00007   0.00030   0.00780   0.00575   0.00020
   D131      -3.12466  -0.00013  -0.00065  -0.00984  -0.00753  -3.13219
   D132      -3.11788  -0.00009  -0.00332   0.01130   0.00462  -3.11326
   D133       0.02198  -0.00009  -0.00363   0.01657   0.00799   0.02997
   D134       0.00369  -0.00006  -0.00022  -0.00607  -0.00446  -0.00078
   D135      -3.13964  -0.00006  -0.00052  -0.00080  -0.00109  -3.14073
   D136       0.00546  -0.00006  -0.00027  -0.00677  -0.00500   0.00046
   D137      -3.13006   0.00009   0.00163  -0.02151  -0.01343   3.13970
   D138       3.12655   0.00011   0.00058   0.00927   0.00709   3.13364
   D139      -0.00896   0.00026   0.00248  -0.00547  -0.00135  -0.01031
   D140      -0.00042   0.00003   0.00005   0.00211   0.00153   0.00111
   D141      -3.13888  -0.00006  -0.00057   0.00275   0.00134  -3.13754
   D142      -3.14028   0.00002   0.00036  -0.00315  -0.00184   3.14107
   D143       0.00444  -0.00006  -0.00027  -0.00251  -0.00202   0.00242
   D144      -0.00303   0.00002   0.00013   0.00277   0.00207  -0.00095
   D145       3.13256  -0.00012  -0.00173   0.01736   0.01039  -3.14024
   D146       3.13537   0.00011   0.00077   0.00211   0.00226   3.13763
   D147      -0.01223  -0.00003  -0.00109   0.01670   0.01057  -0.00165
   D148      -1.22472  -0.00019   0.00196  -0.04234  -0.02775  -1.25247
   D149       1.01342  -0.00039   0.00676  -0.08424  -0.05219   0.96122
   D150       2.97286  -0.00019   0.00449  -0.04990  -0.03045   2.94241
   D151       1.92406  -0.00002   0.00420  -0.05978  -0.03771   1.88635
   D152      -2.12099  -0.00022   0.00899  -0.10168  -0.06215  -2.18314
   D153      -0.16155  -0.00002   0.00673  -0.06734  -0.04041  -0.20196
   D154      -0.34396   0.00026  -0.00090   0.00640   0.00390  -0.34006
   D155       2.08912   0.00058   0.00009   0.01043   0.00730   2.09642
   D156       0.64933   0.00017  -0.00993   0.09303   0.05536   0.70469
   D157      -1.68437  -0.00036  -0.01064   0.10470   0.06287  -1.62151
   D158      -0.43875  -0.00022   0.01966  -0.15869  -0.09144  -0.53019
   D159      -2.67278  -0.00017   0.01576  -0.12817  -0.07408  -2.74686
   D160       1.65162  -0.00044   0.01764  -0.15880  -0.09359   1.55803
   D161       1.75837   0.00008   0.01910  -0.14911  -0.08508   1.67329
   D162      -0.47566   0.00013   0.01520  -0.11859  -0.06772  -0.54338
   D163      -2.43444  -0.00014   0.01709  -0.14923  -0.08723  -2.52167
         Item               Value     Threshold  Converged?
 Maximum Force            0.004105     0.000450     NO 
 RMS     Force            0.000560     0.000300     NO 
 Maximum Displacement     0.189092     0.001800     NO 
 RMS     Displacement     0.044719     0.001200     NO 
 Predicted change in Energy=-1.269946D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.817929   -2.858747    3.042594
      2          6           0       -2.296076   -3.754493    1.882793
      3          6           0       -1.130059   -3.148531    1.148610
      4          6           0       -1.073844   -2.241860    0.102123
      5          7           0        0.208970   -3.374861    1.504781
      6          6           0        1.021486   -2.618072    0.700538
      7          7           0        0.268116   -1.907095   -0.154499
      8          6           0       -4.391508    0.026669    1.118751
      9          6           0       -5.100425    0.865485    0.033672
     10          6           0       -5.115888    0.175164   -1.355518
     11          6           0       -3.719498   -0.169530   -1.824011
     12          8           0       -2.886198    0.895736   -1.944327
     13          8           0       -3.320601   -1.346414   -2.044059
     14          6           0       -1.543152    4.016962    2.831674
     15          6           0       -1.429555    4.342815    1.318141
     16          6           0       -0.468490    3.439343    0.597311
     17          6           0       -0.659484    2.216908   -0.023714
     18          7           0        0.914879    3.670950    0.522572
     19          6           0        1.507981    2.614295   -0.121313
     20          7           0        0.575780    1.708201   -0.455887
     21          6           0        5.746125    0.158564    2.217641
     22          6           0        6.096306   -0.154023    0.751982
     23          6           0        4.870581   -0.294244   -0.105689
     24          6           0        3.524999   -0.115162    0.174007
     25          7           0        4.915033   -0.623833   -1.470120
     26          6           0        3.637177   -0.637078   -1.967663
     27          7           0        2.771526   -0.330584   -0.990060
     28          1           0       -3.688051   -3.326767    3.517375
     29          1           0       -3.116466   -1.875073    2.670171
     30          1           0       -2.048396   -2.715029    3.811972
     31          1           0       -3.106454   -3.927681    1.165624
     32          1           0       -2.017331   -4.741230    2.280027
     33          1           0       -1.885882   -1.853794   -0.491409
     34          1           0        0.522137   -4.015540    2.223767
     35          1           0        2.097346   -2.613560    0.754483
     36          1           0       -4.852683   -0.965007    1.204720
     37          1           0       -4.457293    0.517111    2.098510
     38          1           0       -3.329375   -0.115065    0.885732
     39          1           0       -6.142255    1.046776    0.329587
     40          1           0       -4.618234    1.847758   -0.058412
     41          1           0       -5.698439   -0.752103   -1.321182
     42          1           0       -5.578698    0.840385   -2.095546
     43          1           0       -1.921839    2.999818    2.980592
     44          1           0       -2.234121    4.714424    3.318056
     45          1           0       -0.572926    4.097648    3.337253
     46          1           0       -2.415873    4.234007    0.853426
     47          1           0       -1.138443    5.394714    1.185085
     48          1           0       -1.589823    1.711246   -0.222486
     49          1           0        1.390608    4.498520    0.860311
     50          1           0        2.563325    2.544876   -0.324920
     51          1           0        5.202976    1.107770    2.301934
     52          1           0        5.133061   -0.635184    2.661911
     53          1           0        6.662238    0.244156    2.810871
     54          1           0        6.695490   -1.075085    0.704149
     55          1           0        6.733458    0.651167    0.353513
     56          1           0        3.058542    0.154686    1.106813
     57          1           0        5.754708   -0.821630   -2.001866
     58          1           0        3.385104   -0.864512   -2.991432
     59          8           0       -0.717118   -0.160328   -2.345338
     60          1           0       -1.112071   -1.023605   -2.596965
     61          1           0       -1.902851    0.568059   -2.180831
     62         29           0        0.761628   -0.212084   -1.182418
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1697715      0.0994857      0.0837477
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.7933825126 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20468 LenP2D=   77555.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.49D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988    0.004767    0.000298    0.001214 Ang=   0.56 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96780184     A.U. after   19 cycles
            NFock= 19  Conv=0.57D-08     -V/T= 2.0541
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20468 LenP2D=   77555.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000227640   -0.000580406   -0.000139674
      3        6           0.000041924   -0.000307723   -0.000060569
      4        6           0.000864139   -0.000478231    0.000678527
      5        7           0.000670934   -0.000002469   -0.000001795
      6        6           0.000151686   -0.000190398    0.000757814
      7        7          -0.001752350    0.001115975   -0.001166515
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000818621    0.000940029   -0.000303454
     10        6          -0.000728135   -0.000755937   -0.000798315
     11        6           0.001184806    0.001614998   -0.001041187
     12        8          -0.008749078    0.001681811    0.002656992
     13        8          -0.001087007   -0.001049297    0.001051386
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000117729    0.000576156   -0.001052880
     16        6           0.000712817   -0.000289453    0.001073977
     17        6           0.000238842   -0.000004221   -0.000685008
     18        7          -0.000484721   -0.000246363   -0.000318602
     19        6           0.000044268    0.000275724    0.000472886
     20        7          -0.001219936   -0.000082228   -0.000337135
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.001165721   -0.000087393   -0.000946810
     23        6           0.000926215    0.000552411   -0.001440639
     24        6           0.000091228   -0.000468644   -0.000548146
     25        7          -0.000854937    0.000260191    0.000650951
     26        6           0.000037237   -0.000432439   -0.000153084
     27        7          -0.000791452   -0.000451481    0.000281660
     28        1          -0.000053365   -0.000075718    0.000099006
     29        1          -0.000157395    0.000035720   -0.000076237
     30        1          -0.000027731    0.000067635    0.000143721
     31        1           0.000036914    0.000389585   -0.000113833
     32        1          -0.000131294    0.000102220   -0.000287575
     33        1          -0.000459121    0.000248391   -0.000055561
     34        1           0.000027428    0.000091335    0.000087991
     35        1          -0.000007926    0.000259705    0.000078280
     36        1          -0.000476690   -0.000536919    0.000297778
     37        1          -0.000300404    0.000172280    0.000115660
     38        1           0.001082547   -0.000045521   -0.000430926
     39        1           0.000003320    0.000217007    0.000580273
     40        1           0.000140090   -0.000610621   -0.000118550
     41        1           0.000542763    0.000108569    0.000159868
     42        1           0.000073300    0.000843154    0.000298766
     43        1           0.000007699   -0.000510082    0.000268542
     44        1          -0.000462038    0.000199690    0.000120786
     45        1           0.000407734    0.000054878    0.000083620
     46        1          -0.000095152    0.000279712   -0.000246539
     47        1           0.000182566   -0.000409685    0.000112743
     48        1          -0.000051517   -0.000333196   -0.000111176
     49        1          -0.000051507    0.000053276    0.000018189
     50        1          -0.000079274    0.000034246   -0.000391911
     51        1          -0.000070298    0.000076301    0.000401638
     52        1           0.000031855    0.000075931    0.000016427
     53        1          -0.000079112    0.000325292    0.000419549
     54        1          -0.000335428   -0.000132609   -0.000014994
     55        1          -0.000376759   -0.000774528    0.000040639
     56        1           0.000215479   -0.000273310   -0.000049313
     57        1          -0.000026933    0.000143002    0.000001189
     58        1          -0.000156559    0.000111171   -0.000050516
     59        8           0.005624916   -0.001014298    0.001811558
     60        1           0.000257325   -0.002626784   -0.000849942
     61        1           0.003756927    0.001362901   -0.002642924
     62       29           0.000925995   -0.000418574    0.000193925
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008749078 RMS     0.001028575

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007604991 RMS     0.000654024
 Search for a local minimum.
 Step number  24 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   23   24
 DE= -9.18D-04 DEPred=-1.27D-03 R= 7.23D-01
 TightC=F SS=  1.41D+00  RLast= 5.39D-01 DXNew= 2.5227D+00 1.6169D+00
 Trust test= 7.23D-01 RLast= 5.39D-01 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  0 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  1  0
     Eigenvalues ---    0.00224   0.00258   0.00284   0.00306   0.00337
     Eigenvalues ---    0.00386   0.00459   0.00560   0.00780   0.00852
     Eigenvalues ---    0.01126   0.01504   0.01608   0.01640   0.01695
     Eigenvalues ---    0.01788   0.01829   0.02022   0.02169   0.02210
     Eigenvalues ---    0.02288   0.02321   0.02346   0.02353   0.02380
     Eigenvalues ---    0.02414   0.02449   0.02520   0.02526   0.02571
     Eigenvalues ---    0.02638   0.02704   0.02721   0.02728   0.02824
     Eigenvalues ---    0.03531   0.03813   0.04008   0.04028   0.04118
     Eigenvalues ---    0.04264   0.04626   0.04841   0.04993   0.05184
     Eigenvalues ---    0.05384   0.05417   0.05458   0.05472   0.05477
     Eigenvalues ---    0.05484   0.05537   0.05544   0.05589   0.05594
     Eigenvalues ---    0.05622   0.06369   0.07842   0.08532   0.09085
     Eigenvalues ---    0.09175   0.09451   0.09487   0.09718   0.10731
     Eigenvalues ---    0.11063   0.12104   0.12310   0.12584   0.12819
     Eigenvalues ---    0.12914   0.12940   0.13098   0.14114   0.14866
     Eigenvalues ---    0.15560   0.15762   0.15928   0.15963   0.15985
     Eigenvalues ---    0.15987   0.15992   0.15995   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16006
     Eigenvalues ---    0.16014   0.16025   0.16038   0.16082   0.16146
     Eigenvalues ---    0.16221   0.16414   0.17007   0.19095   0.19917
     Eigenvalues ---    0.21848   0.22083   0.22171   0.22425   0.22696
     Eigenvalues ---    0.22789   0.22933   0.22960   0.23242   0.23680
     Eigenvalues ---    0.24470   0.24605   0.24891   0.25095   0.25251
     Eigenvalues ---    0.28034   0.28690   0.29127   0.29295   0.30116
     Eigenvalues ---    0.30898   0.31459   0.32163   0.32966   0.33554
     Eigenvalues ---    0.35271   0.36537   0.37139   0.37202   0.37213
     Eigenvalues ---    0.37226   0.37227   0.37229   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37231   0.37231   0.37232   0.37233
     Eigenvalues ---    0.37236   0.37240   0.37248   0.37276   0.37307
     Eigenvalues ---    0.37369   0.37489   0.37558   0.38347   0.43064
     Eigenvalues ---    0.43636   0.43873   0.46870   0.47018   0.47242
     Eigenvalues ---    0.47688   0.47691   0.47696   0.50452   0.50716
     Eigenvalues ---    0.50996   0.57038   0.58296   0.58587   0.59758
     Eigenvalues ---    0.59797   0.59937   0.72893   0.755371000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-3.00006458D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    0.81377    0.68954   -0.99822    1.21932   -0.72442
 Iteration  1 RMS(Cart)=  0.02524391 RMS(Int)=  0.00021934
 Iteration  2 RMS(Cart)=  0.00030761 RMS(Int)=  0.00010535
 New curvilinear step failed, DQL= 5.73D-07 SP=-8.67D-02.
 ITry= 1 IFail=1 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02317026 RMS(Int)=  0.00019219
 Iteration  2 RMS(Cart)=  0.00026265 RMS(Int)=  0.00010327
 New curvilinear step failed, DQL= 4.11D-07 SP=-1.12D-01.
 ITry= 2 IFail=1 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02115747 RMS(Int)=  0.00016933
 Iteration  2 RMS(Cart)=  0.00022302 RMS(Int)=  0.00010146
 New curvilinear step failed, DQL= 2.94D-07 SP=-1.40D-01.
 ITry= 3 IFail=1 DXMaxC= 9.92D-02 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01922475 RMS(Int)=  0.00015068
 Iteration  2 RMS(Cart)=  0.00018857 RMS(Int)=  0.00009990
 New curvilinear step failed, DQL= 2.12D-07 SP=-1.68D-01.
 ITry= 4 IFail=1 DXMaxC= 8.88D-02 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01739894 RMS(Int)=  0.00013598
 Iteration  2 RMS(Cart)=  0.00015913 RMS(Int)=  0.00009858
 New curvilinear step failed, DQL= 1.55D-07 SP=-2.00D-01.
 ITry= 5 IFail=1 DXMaxC= 8.03D-02 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01571752 RMS(Int)=  0.00012484
 Iteration  2 RMS(Cart)=  0.00013442 RMS(Int)=  0.00009748
 New curvilinear step failed, DQL= 1.15D-07 SP=-2.33D-01.
 ITry= 6 IFail=1 DXMaxC= 7.56D-02 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01423190 RMS(Int)=  0.00011669
 Iteration  2 RMS(Cart)=  0.00011405 RMS(Int)=  0.00009658
 New curvilinear step failed, DQL= 8.64D-08 SP=-2.60D-01.
 ITry= 7 IFail=1 DXMaxC= 7.08D-02 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01300963 RMS(Int)=  0.00011093
 Iteration  2 RMS(Cart)=  0.00009761 RMS(Int)=  0.00009588
 New curvilinear step failed, DQL= 6.50D-08 SP=-2.94D-01.
 ITry= 8 IFail=1 DXMaxC= 6.61D-02 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01213081 RMS(Int)=  0.00010699
 Iteration  2 RMS(Cart)=  0.00008485 RMS(Int)=  0.00009536
 New curvilinear step failed, DQL= 5.00D-08 SP=-3.34D-01.
 ITry= 9 IFail=1 DXMaxC= 6.13D-02 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01167420 RMS(Int)=  0.00010454
 Iteration  2 RMS(Cart)=  0.00007597 RMS(Int)=  0.00009502
 New curvilinear step failed, DQL= 4.41D-08 SP=-3.23D-01.
 ITry=10 IFail=1 DXMaxC= 5.66D-02 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00505011 RMS(Int)=  0.01012744 XScale=  4.99990881
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00505006 RMS(Int)=  0.00759566 XScale=  2.49987059
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00504993 RMS(Int)=  0.00506426 XScale=  1.66654172
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00504981 RMS(Int)=  0.00253422 XScale=  1.24988312
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00505023 RMS(Int)=  0.00012505 XScale=  0.99987926
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00011047 RMS(Int)=  0.00010427 XScale=  0.99991489
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000081 RMS(Int)=  0.00010426 XScale=  0.99993708
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000367 RMS(Int)=  0.00000519 XScale=  5.06701023
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82042  -0.00052   0.00000   0.00000   0.00001  -5.82041
    Y1       -3.67066  -0.00007   0.00000   0.00000  -0.00002  -3.67069
    Z1        6.21175   0.00027   0.00000   0.00000   0.00000   6.21175
    X8       -8.44796  -0.00013   0.00000   0.00000  -0.00003  -8.44799
    Y8        1.27809  -0.00007   0.00000   0.00000  -0.00001   1.27808
    Z8        1.69547   0.00021   0.00000   0.00000   0.00000   1.69547
   X14       -2.73342  -0.00019   0.00000   0.00000  -0.00003  -2.73345
   Y14        8.96344  -0.00005   0.00000   0.00000   0.00007   8.96351
   Z14        3.83787  -0.00051   0.00000   0.00000   0.00000   3.83787
   X21       10.66066   0.00006   0.00000   0.00000   0.00005  10.66071
   Y21        0.91711  -0.00072   0.00000   0.00000  -0.00003   0.91708
   Z21        4.16703  -0.00144   0.00000   0.00000   0.00001   4.16703
    R1        2.93962  -0.00009   0.00028  -0.00165  -0.00135   2.93827
    R2        2.07145   0.00011  -0.00005   0.00019   0.00014   2.07159
    R3        2.06615   0.00010   0.00004   0.00051   0.00055   2.06670
    R4        2.07421   0.00009  -0.00003   0.00034   0.00031   2.07452
    R5        2.84453  -0.00031   0.00067  -0.00295  -0.00228   2.84225
    R6        2.07099  -0.00004   0.00012  -0.00037  -0.00025   2.07074
    R7        2.07796  -0.00026   0.00022  -0.00073  -0.00052   2.07744
    R8        2.61872  -0.00036   0.00067  -0.00220  -0.00155   2.61717
    R9        2.65309   0.00030   0.00002   0.00132   0.00136   2.65444
   R10        2.65826  -0.00058   0.00066  -0.00199  -0.00135   2.65692
   R11        2.03730   0.00044  -0.00016   0.00137   0.00121   2.03851
   R12        2.59087  -0.00033   0.00024  -0.00096  -0.00071   2.59016
   R13        1.91365   0.00003   0.00002  -0.00004  -0.00003   1.91363
   R14        2.53825   0.00080  -0.00037   0.00107   0.00069   2.53894
   R15        2.03565  -0.00001  -0.00004  -0.00003  -0.00006   2.03559
   R16        3.86043  -0.00060   0.00231  -0.00765  -0.00536   3.85507
   R17        2.91752   0.00015  -0.00057   0.00305   0.00249   2.92001
   R18        2.07310   0.00075  -0.00006   0.00218   0.00211   2.07521
   R19        2.07422   0.00021   0.00014   0.00022   0.00036   2.07458
   R20        2.07226   0.00112   0.00007   0.00347   0.00355   2.07580
   R21        2.93159   0.00005  -0.00094   0.00006  -0.00087   2.93072
   R22        2.07512   0.00018   0.00014   0.00029   0.00043   2.07555
   R23        2.07513  -0.00042   0.00054  -0.00138  -0.00084   2.07428
   R24        2.85855   0.00035  -0.00097   0.00229   0.00129   2.85985
   R25        2.07041  -0.00038   0.00043  -0.00046  -0.00002   2.07039
   R26        2.07384   0.00017   0.00041   0.00017   0.00058   2.07442
   R27        2.56589  -0.00175  -0.00008   0.00085   0.00048   2.56638
   R28        2.38480   0.00153   0.00158  -0.00363  -0.00232   2.38248
   R29        2.00905   0.00760   0.02949  -0.00756   0.02196   2.03101
   R30        4.34535   0.00197   0.00193   0.10012   0.10214   4.44749
   R31        2.93356   0.00097  -0.00020   0.00267   0.00247   2.93603
   R32        2.07023   0.00052   0.00022   0.00138   0.00159   2.07183
   R33        2.07049   0.00046  -0.00012   0.00123   0.00112   2.07161
   R34        2.07307   0.00040   0.00022   0.00117   0.00139   2.07446
   R35        2.84057   0.00003   0.00037  -0.00022   0.00007   2.84064
   R36        2.07063   0.00016   0.00007   0.00029   0.00036   2.07099
   R37        2.07779  -0.00035   0.00041  -0.00089  -0.00048   2.07731
   R38        2.61609   0.00035   0.00036  -0.00008   0.00021   2.61631
   R39        2.65433  -0.00057   0.00040  -0.00130  -0.00093   2.65340
   R40        2.65332  -0.00049   0.00033  -0.00093  -0.00063   2.65269
   R41        2.03594   0.00021   0.00015   0.00044   0.00059   2.03653
   R42        2.59304  -0.00036   0.00039  -0.00072  -0.00035   2.59269
   R43        1.91344   0.00002   0.00002   0.00000   0.00002   1.91346
   R44        2.53670  -0.00001  -0.00017   0.00035   0.00020   2.53690
   R45        2.03532  -0.00002   0.00004   0.00000   0.00003   2.03536
   R46        3.89572  -0.00040   0.00153   0.00019   0.00165   3.89736
   R47        2.90827   0.00253  -0.00058   0.00300   0.00245   2.91072
   R48        2.07277   0.00007   0.00013   0.00095   0.00108   2.07385
   R49        2.07290  -0.00006  -0.00002   0.00041   0.00039   2.07329
   R50        2.06880   0.00020  -0.00009   0.00083   0.00074   2.06955
   R51        2.83941   0.00102  -0.00062   0.00273   0.00206   2.84148
   R52        2.07841  -0.00006   0.00014   0.00014   0.00029   2.07870
   R53        2.08134  -0.00075   0.00033  -0.00208  -0.00175   2.07959
   R54        2.61909   0.00006   0.00027  -0.00034  -0.00016   2.61892
   R55        2.65389  -0.00033   0.00011  -0.00084  -0.00070   2.65319
   R56        2.65181   0.00001   0.00015   0.00060   0.00067   2.65247
   R57        2.03576  -0.00024   0.00010  -0.00034  -0.00024   2.03552
   R58        2.59150   0.00019   0.00010  -0.00015  -0.00001   2.59149
   R59        1.91500  -0.00007   0.00009  -0.00027  -0.00018   1.91483
   R60        2.53463  -0.00015   0.00006  -0.00023  -0.00018   2.53445
   R61        2.03825   0.00004  -0.00001   0.00008   0.00007   2.03832
   R62        3.82208  -0.00024   0.00130  -0.00199  -0.00076   3.82132
   R63        1.85593   0.00286   0.00011   0.00257   0.00297   1.85890
   R64        2.64803   0.00482  -0.00308   0.03422   0.03123   2.67926
   R65        3.55638  -0.00086   0.00353  -0.00234   0.00116   3.55754
    A1        1.92130  -0.00008   0.00031  -0.00148  -0.00117   1.92013
    A2        1.93446  -0.00003  -0.00006   0.00000  -0.00006   1.93440
    A3        1.94208   0.00020  -0.00012   0.00244   0.00231   1.94439
    A4        1.89117   0.00000   0.00007  -0.00054  -0.00047   1.89070
    A5        1.88475  -0.00009   0.00009  -0.00096  -0.00087   1.88388
    A6        1.88850  -0.00001  -0.00029   0.00048   0.00018   1.88869
    A7        1.97328  -0.00038   0.00201  -0.00452  -0.00255   1.97074
    A8        1.90799   0.00005   0.00071  -0.00148  -0.00079   1.90720
    A9        1.90967   0.00018  -0.00141   0.00427   0.00288   1.91255
   A10        1.89361   0.00002   0.00039  -0.00288  -0.00249   1.89112
   A11        1.91886   0.00013  -0.00108   0.00246   0.00140   1.92026
   A12        1.85672   0.00001  -0.00074   0.00247   0.00172   1.85844
   A13        2.29580  -0.00092   0.00230  -0.00414  -0.00193   2.29388
   A14        2.15337   0.00070  -0.00164   0.00234   0.00069   2.15406
   A15        1.83212   0.00021  -0.00033   0.00132   0.00096   1.83309
   A16        1.90940   0.00023  -0.00002  -0.00019  -0.00020   1.90920
   A17        2.24044  -0.00030   0.00051  -0.00162  -0.00114   2.23930
   A18        2.13230   0.00007  -0.00037   0.00182   0.00141   2.13371
   A19        1.90438  -0.00035   0.00032  -0.00156  -0.00124   1.90314
   A20        2.18592   0.00020  -0.00026   0.00076   0.00050   2.18642
   A21        2.19252   0.00015  -0.00001   0.00079   0.00078   2.19329
   A22        1.91049   0.00018   0.00007   0.00011   0.00017   1.91065
   A23        2.17101  -0.00002  -0.00024   0.00041   0.00017   2.17118
   A24        2.20165  -0.00016   0.00015  -0.00048  -0.00033   2.20133
   A25        1.86813  -0.00026  -0.00001   0.00039   0.00039   1.86852
   A26        2.11732   0.00124   0.00015   0.00476   0.00482   2.12214
   A27        2.24466  -0.00094  -0.00007  -0.00304  -0.00313   2.24153
   A28        1.93176   0.00013  -0.00026   0.00275   0.00249   1.93425
   A29        1.93592  -0.00027   0.00000  -0.00231  -0.00230   1.93362
   A30        1.94510  -0.00034   0.00064  -0.00135  -0.00071   1.94439
   A31        1.88469  -0.00003   0.00069  -0.00247  -0.00178   1.88291
   A32        1.88282   0.00022  -0.00069   0.00200   0.00129   1.88411
   A33        1.88124   0.00031  -0.00039   0.00141   0.00103   1.88226
   A34        1.97379  -0.00089  -0.00016  -0.00122  -0.00140   1.97239
   A35        1.91341   0.00003   0.00095   0.00081   0.00181   1.91522
   A36        1.92124   0.00017   0.00063  -0.00286  -0.00232   1.91891
   A37        1.88107   0.00080  -0.00181   0.00571   0.00390   1.88497
   A38        1.90427  -0.00003   0.00114  -0.00407  -0.00303   1.90125
   A39        1.86662  -0.00004  -0.00068   0.00197   0.00128   1.86789
   A40        1.94931  -0.00134   0.00017  -0.00297  -0.00290   1.94640
   A41        1.93248   0.00044  -0.00042   0.00009  -0.00029   1.93218
   A42        1.91593  -0.00024   0.00080  -0.00317  -0.00238   1.91355
   A43        1.88356   0.00011   0.00011  -0.00164  -0.00155   1.88201
   A44        1.89503   0.00091   0.00054   0.00263   0.00316   1.89819
   A45        1.88591   0.00018  -0.00114   0.00544   0.00428   1.89019
   A46        1.99896  -0.00084  -0.00022  -0.00398  -0.00406   1.99490
   A47        2.16313  -0.00011  -0.00105   0.00279   0.00196   2.16509
   A48        2.12023   0.00094   0.00205   0.00045   0.00181   2.12204
   A49        1.92362  -0.00047  -0.00319   0.01093   0.00724   1.93086
   A50        1.78707   0.00168   0.00465  -0.00242   0.00166   1.78874
   A51        1.93127   0.00018  -0.00018   0.00160   0.00142   1.93269
   A52        1.92340   0.00003  -0.00036  -0.00072  -0.00107   1.92232
   A53        1.94892  -0.00021   0.00063  -0.00054   0.00008   1.94900
   A54        1.88882  -0.00006  -0.00014   0.00019   0.00005   1.88887
   A55        1.88742  -0.00006   0.00032  -0.00161  -0.00130   1.88612
   A56        1.88215   0.00013  -0.00028   0.00107   0.00080   1.88295
   A57        1.96944  -0.00057   0.00156  -0.00144  -0.00006   1.96938
   A58        1.90370   0.00034  -0.00036   0.00270   0.00239   1.90609
   A59        1.91577   0.00013  -0.00057   0.00123   0.00071   1.91649
   A60        1.88857   0.00017   0.00001  -0.00069  -0.00062   1.88795
   A61        1.92592   0.00007  -0.00041  -0.00161  -0.00198   1.92394
   A62        1.85668  -0.00011  -0.00032  -0.00008  -0.00043   1.85625
   A63        2.28849   0.00041   0.00035   0.00015   0.00041   2.28890
   A64        2.16048  -0.00046  -0.00003   0.00003  -0.00002   2.16047
   A65        1.83134   0.00006  -0.00038   0.00070   0.00033   1.83167
   A66        1.91413  -0.00022   0.00013  -0.00051  -0.00037   1.91376
   A67        2.23489   0.00041  -0.00046  -0.00001  -0.00048   2.23441
   A68        2.13278  -0.00018   0.00034   0.00077   0.00110   2.13388
   A69        1.90042   0.00009   0.00028  -0.00032  -0.00007   1.90036
   A70        2.18921  -0.00011  -0.00008  -0.00025  -0.00034   2.18887
   A71        2.19299   0.00003  -0.00018   0.00051   0.00033   2.19331
   A72        1.91408  -0.00004  -0.00018   0.00013  -0.00004   1.91404
   A73        2.16743   0.00012   0.00007   0.00050   0.00054   2.16797
   A74        2.20165  -0.00008   0.00014  -0.00068  -0.00056   2.20108
   A75        1.86469   0.00012   0.00014  -0.00007   0.00004   1.86473
   A76        2.12383  -0.00007  -0.00059  -0.00160  -0.00245   2.12138
   A77        2.28364  -0.00007   0.00071   0.00162   0.00221   2.28585
   A78        1.94081   0.00046   0.00002   0.00115   0.00115   1.94196
   A79        1.94541  -0.00012   0.00053  -0.00318  -0.00266   1.94274
   A80        1.91934   0.00060  -0.00029   0.00212   0.00182   1.92116
   A81        1.89475  -0.00024  -0.00011  -0.00079  -0.00090   1.89385
   A82        1.88081  -0.00050  -0.00037  -0.00182  -0.00221   1.87861
   A83        1.88052  -0.00023   0.00027   0.00258   0.00284   1.88336
   A84        1.95730   0.00067   0.00037   0.00003   0.00024   1.95753
   A85        1.91290  -0.00004   0.00008  -0.00318  -0.00310   1.90981
   A86        1.90465   0.00000   0.00027   0.00272   0.00304   1.90769
   A87        1.91925  -0.00040  -0.00028  -0.00300  -0.00333   1.91591
   A88        1.91095  -0.00033   0.00021   0.00189   0.00214   1.91308
   A89        1.85598   0.00007  -0.00057   0.00169   0.00110   1.85708
   A90        2.29795  -0.00031   0.00061  -0.00158  -0.00118   2.29677
   A91        2.15394   0.00096  -0.00111   0.00406   0.00305   2.15700
   A92        1.83084  -0.00065   0.00058  -0.00223  -0.00166   1.82918
   A93        1.91140   0.00062  -0.00049   0.00199   0.00154   1.91294
   A94        2.24912  -0.00047   0.00048  -0.00330  -0.00286   2.24626
   A95        2.12263  -0.00015  -0.00003   0.00143   0.00136   2.12399
   A96        1.90209   0.00051  -0.00054   0.00201   0.00146   1.90354
   A97        2.19178  -0.00027   0.00017  -0.00117  -0.00100   2.19078
   A98        2.18932  -0.00023   0.00038  -0.00084  -0.00046   2.18886
   A99        1.91213  -0.00012   0.00033  -0.00051  -0.00023   1.91190
   A100       2.17023   0.00023  -0.00045   0.00127   0.00084   2.17107
   A101       2.20082  -0.00011   0.00011  -0.00074  -0.00061   2.20022
   A102       1.86833  -0.00035   0.00012  -0.00126  -0.00112   1.86721
   A103       2.21865   0.00056   0.00001   0.00270   0.00246   2.22111
   A104       2.19620  -0.00021  -0.00011  -0.00144  -0.00134   2.19486
   A105       1.71802  -0.00019   0.00022   0.00902   0.00982   1.72784
   A106       2.03771   0.00043  -0.00110  -0.00169  -0.00302   2.03469
   A107       2.22262  -0.00003  -0.00244  -0.00136  -0.00426   2.21836
   A108       2.03536  -0.00028  -0.00072  -0.02506  -0.02497   2.01039
   A109       2.89193  -0.00195  -0.00329   0.00417   0.00077   2.89270
   A110       2.18190  -0.00011  -0.00175  -0.00577  -0.00766   2.17424
   A111       1.71489  -0.00028  -0.00034  -0.00240  -0.00274   1.71215
   A112       1.71522   0.00037   0.00013   0.00039   0.00051   1.71573
   A113       1.68167   0.00079   0.00062   0.00757   0.00798   1.68965
   A114       1.69242  -0.00067   0.00065  -0.00289  -0.00210   1.69032
   A115       2.57032  -0.00017  -0.00007   0.00046   0.00046   2.57078
    D1        3.10366  -0.00005  -0.00156   0.00710   0.00554   3.10921
    D2        0.99231   0.00013  -0.00387   0.01481   0.01095   1.00326
    D3       -1.03460  -0.00001  -0.00258   0.01028   0.00770  -1.02690
    D4        1.01167   0.00002  -0.00181   0.00873   0.00692   1.01860
    D5       -1.09968   0.00021  -0.00412   0.01644   0.01233  -1.08735
    D6       -3.12659   0.00006  -0.00283   0.01191   0.00908  -3.11751
    D7       -1.09067  -0.00008  -0.00132   0.00649   0.00517  -1.08550
    D8        3.08116   0.00010  -0.00363   0.01420   0.01058   3.09174
    D9        1.05426  -0.00004  -0.00234   0.00967   0.00733   1.06158
   D10       -1.48376  -0.00003  -0.01092  -0.02693  -0.03784  -1.52160
   D11        1.58138  -0.00012  -0.00645  -0.03673  -0.04317   1.53822
   D12        0.63572  -0.00020  -0.00845  -0.03377  -0.04223   0.59349
   D13       -2.58232  -0.00029  -0.00398  -0.04358  -0.04755  -2.62987
   D14        2.65961  -0.00010  -0.00972  -0.03109  -0.04081   2.61879
   D15       -0.55843  -0.00019  -0.00525  -0.04090  -0.04614  -0.60457
   D16        3.05729   0.00026   0.00222  -0.00260  -0.00034   3.05695
   D17       -0.13327   0.00006   0.00356  -0.00235   0.00123  -0.13204
   D18       -0.01823   0.00031  -0.00153   0.00580   0.00424  -0.01399
   D19        3.07439   0.00011  -0.00019   0.00605   0.00581   3.08020
   D20       -3.07456  -0.00005  -0.00050   0.00105   0.00065  -3.07391
   D21        0.09493  -0.00003  -0.00210   0.00104  -0.00099   0.09394
   D22        0.00782  -0.00017   0.00318  -0.00678  -0.00359   0.00423
   D23       -3.10587  -0.00015   0.00158  -0.00679  -0.00524  -3.11111
   D24        0.02227  -0.00035  -0.00068  -0.00276  -0.00341   0.01887
   D25       -2.80279  -0.00023  -0.00058  -0.00806  -0.00868  -2.81148
   D26       -3.07397  -0.00015  -0.00191  -0.00289  -0.00478  -3.07874
   D27        0.38415  -0.00004  -0.00181  -0.00818  -0.01005   0.37410
   D28        0.00592  -0.00004  -0.00375   0.00534   0.00160   0.00752
   D29       -3.12711   0.00010  -0.00059   0.00082   0.00018  -3.12693
   D30        3.11949  -0.00006  -0.00215   0.00535   0.00324   3.12273
   D31       -0.01355   0.00008   0.00101   0.00083   0.00183  -0.01172
   D32       -0.01705   0.00023   0.00270  -0.00161   0.00107  -0.01598
   D33        2.77729   0.00065   0.00279   0.00617   0.00882   2.78612
   D34        3.11580   0.00009  -0.00053   0.00302   0.00252   3.11831
   D35       -0.37305   0.00051  -0.00044   0.01079   0.01027  -0.36277
   D36        1.24068  -0.00021  -0.00354   0.01568   0.01212   1.25280
   D37        3.05195   0.00054  -0.00385   0.02157   0.01766   3.06960
   D38       -0.58443   0.00040  -0.00407   0.02095   0.01691  -0.56752
   D39       -1.51020  -0.00034  -0.00353   0.00797   0.00444  -1.50576
   D40        0.30107   0.00041  -0.00384   0.01386   0.00998   0.31105
   D41        2.94788   0.00026  -0.00407   0.01324   0.00923   2.95711
   D42       -0.98643  -0.00040  -0.00033  -0.01718  -0.01751  -1.00394
   D43        1.11311   0.00005  -0.00205  -0.01014  -0.01220   1.10092
   D44       -3.12137   0.00013  -0.00196  -0.00895  -0.01093  -3.13231
   D45       -3.07809  -0.00027  -0.00104  -0.01437  -0.01541  -3.09350
   D46       -0.97855   0.00018  -0.00276  -0.00734  -0.01009  -0.98864
   D47        1.07015   0.00025  -0.00267  -0.00614  -0.00883   1.06132
   D48        1.10894  -0.00026  -0.00100  -0.01370  -0.01468   1.09425
   D49       -3.07471   0.00020  -0.00272  -0.00666  -0.00937  -3.08407
   D50       -1.02601   0.00027  -0.00262  -0.00547  -0.00810  -1.03411
   D51       -0.98168   0.00043   0.00140   0.01319   0.01460  -0.96708
   D52        1.11790  -0.00002   0.00132   0.00918   0.01050   1.12840
   D53       -3.08454   0.00032   0.00016   0.01396   0.01411  -3.07043
   D54       -3.09958   0.00040   0.00148   0.00898   0.01049  -3.08908
   D55       -1.00000  -0.00006   0.00141   0.00497   0.00640  -0.99360
   D56        1.08075   0.00029   0.00024   0.00974   0.01000   1.09076
   D57        1.16271   0.00003   0.00275   0.00570   0.00847   1.17117
   D58       -3.02090  -0.00043   0.00267   0.00169   0.00437  -3.01653
   D59       -0.94015  -0.00008   0.00150   0.00647   0.00798  -0.93217
   D60       -1.03810   0.00023  -0.00946  -0.00757  -0.01700  -1.05510
   D61        2.05910  -0.00017   0.00274  -0.02639  -0.02364   2.03546
   D62        3.11708   0.00045  -0.00911  -0.00472  -0.01378   3.10330
   D63       -0.06890   0.00005   0.00309  -0.02353  -0.02043  -0.08933
   D64        1.07693  -0.00032  -0.00805  -0.01166  -0.01970   1.05723
   D65       -2.10905  -0.00071   0.00416  -0.03048  -0.02634  -2.13539
   D66        3.04236   0.00002   0.00241   0.00074   0.00294   3.04530
   D67       -0.05605   0.00043  -0.00943   0.01897   0.00939  -0.04666
   D68       -3.09133   0.00055  -0.00567   0.00212  -0.00364  -3.09498
   D69        0.00291   0.00008   0.00728  -0.01806  -0.01090  -0.00799
   D70       -0.40688  -0.00024   0.01542  -0.02420  -0.00856  -0.41544
   D71        0.30291   0.00006  -0.00026   0.01242   0.01238   0.31529
   D72       -1.07696   0.00005   0.00065   0.03018   0.03084  -1.04612
   D73        1.02249   0.00013   0.00143   0.03024   0.03166   1.05415
   D74        3.05036   0.00027   0.00052   0.03238   0.03292   3.08327
   D75        3.11785   0.00000   0.00117   0.02938   0.03057  -3.13477
   D76       -1.06589   0.00008   0.00195   0.02945   0.03139  -1.03450
   D77        0.96197   0.00022   0.00104   0.03159   0.03264   0.99462
   D78        1.02643  -0.00005   0.00133   0.02887   0.03022   1.05665
   D79        3.12588   0.00003   0.00212   0.02893   0.03104  -3.12626
   D80       -1.12944   0.00017   0.00120   0.03107   0.03229  -1.09715
   D81        1.55156   0.00018  -0.00029   0.00452   0.00420   1.55576
   D82       -1.49592   0.00004   0.00147  -0.00995  -0.00848  -1.50440
   D83       -0.55654   0.00000  -0.00085   0.00252   0.00166  -0.55488
   D84        2.67917  -0.00015   0.00091  -0.01196  -0.01102   2.66815
   D85       -2.58138  -0.00001  -0.00022   0.00388   0.00361  -2.57777
   D86        0.65433  -0.00015   0.00153  -0.01060  -0.00907   0.64526
   D87       -3.05137   0.00022   0.00143  -0.00512  -0.00362  -3.05499
   D88        0.14654  -0.00010   0.00124  -0.01028  -0.00906   0.13748
   D89        0.00930   0.00032  -0.00008   0.00731   0.00727   0.01657
   D90       -3.07598   0.00000  -0.00027   0.00214   0.00182  -3.07415
   D91        3.06745  -0.00009  -0.00095   0.00511   0.00407   3.07152
   D92       -0.10862   0.00000  -0.00152   0.00332   0.00174  -0.10688
   D93       -0.00081  -0.00022   0.00037  -0.00615  -0.00581  -0.00663
   D94        3.10630  -0.00014  -0.00020  -0.00794  -0.00814   3.09816
   D95       -0.01453  -0.00030  -0.00024  -0.00584  -0.00612  -0.02065
   D96        2.98416  -0.00043  -0.00094  -0.00598  -0.00711   2.97705
   D97        3.07465   0.00002  -0.00008  -0.00106  -0.00110   3.07355
   D98       -0.20984  -0.00011  -0.00078  -0.00120  -0.00209  -0.21193
   D99       -0.00836   0.00004  -0.00054   0.00275   0.00222  -0.00614
   D100       3.12552   0.00000  -0.00021  -0.00372  -0.00392   3.12161
   D101      -3.11538  -0.00004   0.00004   0.00457   0.00457  -3.11081
   D102       0.01850  -0.00009   0.00036  -0.00191  -0.00156   0.01694
   D103       0.01386   0.00016   0.00047   0.00183   0.00233   0.01619
   D104      -2.96684   0.00030   0.00160   0.00238   0.00400  -2.96284
   D105      -3.11983   0.00020   0.00014   0.00845   0.00860  -3.11123
   D106       0.18265   0.00034   0.00128   0.00900   0.01027   0.19293
   D107      -1.01421   0.00036  -0.00273   0.01624   0.01358  -1.00062
   D108      -2.84224   0.00015  -0.00204   0.01528   0.01336  -2.82888
   D109       0.82237   0.00029  -0.00244   0.01271   0.01024   0.83261
   D110       1.94621   0.00022  -0.00387   0.01580   0.01198   1.95819
   D111       0.11818   0.00001  -0.00318   0.01484   0.01175   0.12993
   D112      -2.50039   0.00014  -0.00358   0.01227   0.00863  -2.49176
   D113      -1.06864   0.00005   0.01665   0.01324   0.02993  -1.03871
   D114       3.07778   0.00012   0.01690   0.01930   0.03619   3.11398
   D115       1.05182   0.00006   0.01738   0.01752   0.03489   1.08672
   D116       1.04828  -0.00003   0.01686   0.01083   0.02773   1.07600
   D117      -1.08849   0.00005   0.01712   0.01689   0.03399  -1.05450
   D118      -3.11445  -0.00002   0.01759   0.01511   0.03269  -3.08176
   D119       3.13269  -0.00001   0.01734   0.01341   0.03077  -3.11973
   D120       0.99592   0.00007   0.01759   0.01947   0.03704   1.03296
   D121      -1.03003   0.00001   0.01806   0.01768   0.03573  -0.99430
   D122       0.07691  -0.00030  -0.00095  -0.00540  -0.00639   0.07052
   D123      -3.10234  -0.00012  -0.00115   0.00511   0.00391  -3.09843
   D124       2.21007  -0.00017  -0.00094  -0.01158  -0.01253   2.19754
   D125      -0.96918   0.00001  -0.00114  -0.00107  -0.00224  -0.97141
   D126      -2.03993  -0.00050  -0.00174  -0.01016  -0.01188  -2.05182
   D127       1.06400  -0.00033  -0.00194   0.00034  -0.00158   1.06242
   D128       3.10926   0.00001  -0.00402   0.01647   0.01237   3.12163
   D129      -0.02312   0.00008  -0.00088   0.00056  -0.00034  -0.02346
   D130       0.00020  -0.00017  -0.00385   0.00729   0.00342   0.00361
   D131      -3.13219  -0.00010  -0.00070  -0.00862  -0.00929  -3.14148
   D132      -3.11326  -0.00001   0.00436  -0.01597  -0.01163  -3.12489
   D133       0.02997  -0.00014   0.00178  -0.01077  -0.00902   0.02095
   D134      -0.00078   0.00012   0.00416  -0.00787  -0.00368  -0.00446
   D135      -3.14073   0.00000   0.00158  -0.00268  -0.00107   3.14138
   D136       0.00046   0.00016   0.00216  -0.00410  -0.00193  -0.00147
   D137       3.13970   0.00031   0.00293  -0.00422  -0.00125   3.13845
   D138       3.13364   0.00009  -0.00072   0.01042   0.00970  -3.13985
   D139      -0.01031   0.00024   0.00005   0.01030   0.01038   0.00007
   D140       0.00111  -0.00003  -0.00301   0.00566   0.00264   0.00375
   D141      -3.13754  -0.00016  -0.00200   0.00144  -0.00057  -3.13811
   D142       3.14107   0.00010  -0.00043   0.00047   0.00003   3.14110
   D143       0.00242  -0.00004   0.00058  -0.00375  -0.00317  -0.00075
   D144      -0.00095  -0.00008   0.00053  -0.00099  -0.00045  -0.00141
   D145      -3.14024  -0.00023  -0.00024  -0.00088  -0.00113  -3.14136
   D146       3.13763   0.00006  -0.00050   0.00332   0.00283   3.14045
   D147      -0.00165  -0.00009  -0.00127   0.00343   0.00215   0.00050
   D148      -1.25247  -0.00020  -0.00107  -0.00797  -0.00901  -1.26148
   D149       0.96122  -0.00018  -0.00286  -0.01256  -0.01555   0.94567
   D150       2.94241  -0.00029  -0.00062  -0.00479  -0.00544   2.93696
   D151       1.88635  -0.00002  -0.00016  -0.00810  -0.00820   1.87815
   D152      -2.18314   0.00000  -0.00195  -0.01270  -0.01475  -2.19789
   D153      -0.20196  -0.00011   0.00029  -0.00493  -0.00463  -0.20659
   D154      -0.34006  -0.00027  -0.00354  -0.00091  -0.00416  -0.34423
   D155       2.09642  -0.00014  -0.00763   0.00441  -0.00320   2.09322
   D156       0.70469   0.00007  -0.00852   0.02436   0.01595   0.72063
   D157      -1.62151  -0.00034  -0.00485   0.01752   0.01293  -1.60858
   D158      -0.53019   0.00018   0.00024  -0.02324  -0.02313  -0.55332
   D159      -2.74686   0.00039   0.00188  -0.01652  -0.01470  -2.76156
   D160       1.55803   0.00011  -0.00034  -0.02713  -0.02752   1.53051
   D161       1.67329   0.00038  -0.00378  -0.01147  -0.01519   1.65810
   D162      -0.54338   0.00058  -0.00214  -0.00476  -0.00676  -0.55014
   D163      -2.52167   0.00030  -0.00437  -0.01537  -0.01958  -2.54125
         Item               Value     Threshold  Converged?
 Maximum Force            0.007613     0.000450     NO 
 RMS     Force            0.000658     0.000300     NO 
 Maximum Displacement     0.119920     0.001800     NO 
 RMS     Displacement     0.025246     0.001200     NO 
 Predicted change in Energy=-4.442408D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.799824   -2.888388    3.038273
      2          6           0       -2.292051   -3.758691    1.854066
      3          6           0       -1.123244   -3.143769    1.134384
      4          6           0       -1.064609   -2.238774    0.087666
      5          7           0        0.213822   -3.351836    1.511300
      6          6           0        1.027028   -2.588831    0.714300
      7          7           0        0.275996   -1.890476   -0.153673
      8          6           0       -4.386777   -0.007145    1.119142
      9          6           0       -5.106197    0.850418    0.053933
     10          6           0       -5.131729    0.182824   -1.345661
     11          6           0       -3.737857   -0.169394   -1.818248
     12          8           0       -2.903121    0.895007   -1.939138
     13          8           0       -3.341870   -1.346864   -2.033318
     14          6           0       -1.559043    3.993985    2.841024
     15          6           0       -1.451998    4.324414    1.326665
     16          6           0       -0.484357    3.431319    0.601630
     17          6           0       -0.665957    2.210442   -0.025502
     18          7           0        0.894737    3.680923    0.515879
     19          6           0        1.496166    2.632613   -0.133504
     20          7           0        0.572601    1.715942   -0.463606
     21          6           0        5.749594    0.172860    2.223210
     22          6           0        6.103825   -0.156402    0.760818
     23          6           0        4.880207   -0.290253   -0.102773
     24          6           0        3.535185   -0.099663    0.171530
     25          7           0        4.923482   -0.636042   -1.462844
     26          6           0        3.646234   -0.651947   -1.961847
     27          7           0        2.780721   -0.328296   -0.989798
     28          1           0       -3.669770   -3.363145    3.506814
     29          1           0       -3.095727   -1.894277    2.691494
     30          1           0       -2.025744   -2.767234    3.807210
     31          1           0       -3.105653   -3.899334    1.133634
     32          1           0       -2.023864   -4.759687    2.220973
     33          1           0       -1.875253   -1.859812   -0.514748
     34          1           0        0.524705   -3.983764    2.238949
     35          1           0        2.101886   -2.569894    0.782546
     36          1           0       -4.856213   -0.996068    1.206360
     37          1           0       -4.432487    0.475756    2.103992
     38          1           0       -3.328287   -0.155969    0.865996
     39          1           0       -6.144604    1.031145    0.362782
     40          1           0       -4.620020    1.831119   -0.028067
     41          1           0       -5.721813   -0.740036   -1.323944
     42          1           0       -5.588534    0.866997   -2.072476
     43          1           0       -1.898315    2.962155    2.990137
     44          1           0       -2.279236    4.664832    3.323769
     45          1           0       -0.594077    4.112114    3.350886
     46          1           0       -2.437727    4.209018    0.861835
     47          1           0       -1.168899    5.378345    1.194488
     48          1           0       -1.592404    1.695444   -0.220129
     49          1           0        1.361801    4.515382    0.848762
     50          1           0        2.550030    2.578111   -0.349066
     51          1           0        5.189971    1.114153    2.294961
     52          1           0        5.148820   -0.625005    2.677298
     53          1           0        6.663986    0.284504    2.815486
     54          1           0        6.687181   -1.088350    0.726658
     55          1           0        6.755774    0.633263    0.357799
     56          1           0        3.070372    0.176640    1.103121
     57          1           0        5.762797   -0.844497   -1.990897
     58          1           0        3.394024   -0.890375   -2.983117
     59          8           0       -0.703929   -0.157766   -2.356519
     60          1           0       -1.085096   -1.025817   -2.618896
     61          1           0       -1.908279    0.570173   -2.183869
     62         29           0        0.772239   -0.204280   -1.189117
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1701399      0.0992163      0.0836374
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3247.7161520299 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20465 LenP2D=   77543.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.50D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000827   -0.000042   -0.001201 Ang=  -0.17 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96831200     A.U. after   18 cycles
            NFock= 18  Conv=0.27D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20465 LenP2D=   77543.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000250530   -0.000330739   -0.000335869
      3        6           0.000462424   -0.000337549    0.000607035
      4        6           0.000448075   -0.000510420   -0.000129932
      5        7           0.000014824   -0.000048566   -0.000379788
      6        6           0.000196648    0.000051998    0.000492723
      7        7          -0.001061005    0.000925934   -0.000937251
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000024171    0.000372095    0.000443590
     10        6          -0.001059474   -0.001072077   -0.001195123
     11        6           0.001525783    0.002453175   -0.000720450
     12        8          -0.000421159   -0.000924511    0.001022103
     13        8          -0.000810463   -0.001760810    0.000871630
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000048952    0.000132270   -0.000582349
     16        6           0.000305210    0.000082147    0.000079543
     17        6           0.000031047   -0.000157795    0.000338400
     18        7          -0.000250202   -0.000228605    0.000022639
     19        6           0.000148678    0.000018291    0.000142368
     20        7          -0.000867504   -0.000088436   -0.000823026
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000520150   -0.000587059   -0.000604664
     23        6           0.000510661    0.000765539   -0.001158701
     24        6          -0.000377782   -0.000851062    0.000115391
     25        7          -0.000192351   -0.000305616    0.000336413
     26        6           0.000194301   -0.000015630   -0.000265111
     27        7          -0.000390494    0.000099983    0.000580591
     28        1          -0.000061974    0.000046707    0.000153333
     29        1          -0.000069860   -0.000046848   -0.000039166
     30        1          -0.000018785   -0.000004130    0.000046301
     31        1           0.000012099    0.000181798   -0.000021887
     32        1          -0.000203060    0.000037547   -0.000107469
     33        1          -0.000224381    0.000075042    0.000017524
     34        1           0.000041685    0.000015541    0.000019800
     35        1          -0.000009408    0.000191471    0.000040152
     36        1          -0.000034792   -0.000023419   -0.000152250
     37        1          -0.000140336    0.000125177    0.000111434
     38        1          -0.000260441    0.000213430   -0.000086922
     39        1           0.000199497    0.000011328    0.000448183
     40        1           0.000164221   -0.000177233   -0.000016008
     41        1           0.000333217    0.000241270   -0.000009630
     42        1           0.000165643    0.000286334    0.000364826
     43        1           0.000024876   -0.000012846   -0.000087846
     44        1          -0.000091694   -0.000027456    0.000089342
     45        1           0.000014700    0.000025406   -0.000212102
     46        1          -0.000079504    0.000177882    0.000066134
     47        1           0.000056690   -0.000116536    0.000272634
     48        1           0.000184739   -0.000271239   -0.000028861
     49        1          -0.000008779   -0.000022501    0.000155305
     50        1          -0.000001669   -0.000031411   -0.000151018
     51        1           0.000178316   -0.000156120    0.000261938
     52        1           0.000179043    0.000266488    0.000108940
     53        1          -0.000265687   -0.000126339    0.000246352
     54        1          -0.000059029    0.000043283   -0.000117270
     55        1          -0.000240051   -0.000322663   -0.000143258
     56        1          -0.000011990    0.000085310   -0.000214820
     57        1           0.000029320    0.000069322   -0.000113100
     58        1          -0.000016533    0.000077799   -0.000035122
     59        8           0.002016903   -0.000705965    0.001469263
     60        1           0.000581532   -0.000642293   -0.000546567
     61        1          -0.001827847    0.001842540   -0.001324889
     62       29           0.000673747   -0.000188013    0.000410724
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002453175 RMS     0.000520723

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001997932 RMS     0.000280190
 Search for a local minimum.
 Step number  25 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   24   25
 DE= -5.10D-04 DEPred=-4.44D-04 R= 1.15D+00
 TightC=F SS=  1.41D+00  RLast= 2.39D-01 DXNew= 2.7192D+00 7.1560D-01
 Trust test= 1.15D+00 RLast= 2.39D-01 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  0 -1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0  1  0
     Eigenvalues ---    0.00226   0.00250   0.00279   0.00304   0.00334
     Eigenvalues ---    0.00383   0.00441   0.00504   0.00778   0.00816
     Eigenvalues ---    0.01106   0.01491   0.01589   0.01624   0.01679
     Eigenvalues ---    0.01768   0.01820   0.02021   0.02161   0.02210
     Eigenvalues ---    0.02298   0.02317   0.02342   0.02351   0.02377
     Eigenvalues ---    0.02428   0.02448   0.02522   0.02537   0.02569
     Eigenvalues ---    0.02643   0.02693   0.02721   0.02728   0.02888
     Eigenvalues ---    0.03544   0.03813   0.03990   0.04009   0.04126
     Eigenvalues ---    0.04262   0.04612   0.04818   0.04972   0.05122
     Eigenvalues ---    0.05371   0.05428   0.05454   0.05465   0.05476
     Eigenvalues ---    0.05481   0.05532   0.05551   0.05592   0.05597
     Eigenvalues ---    0.05615   0.06356   0.07863   0.08508   0.09072
     Eigenvalues ---    0.09304   0.09409   0.09549   0.09676   0.10779
     Eigenvalues ---    0.11049   0.12157   0.12304   0.12616   0.12879
     Eigenvalues ---    0.12912   0.12987   0.13194   0.14128   0.14893
     Eigenvalues ---    0.15654   0.15891   0.15961   0.15969   0.15982
     Eigenvalues ---    0.15986   0.15992   0.15995   0.15997   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16006   0.16007
     Eigenvalues ---    0.16014   0.16025   0.16055   0.16102   0.16162
     Eigenvalues ---    0.16406   0.16835   0.17366   0.19464   0.20121
     Eigenvalues ---    0.21580   0.21992   0.22278   0.22450   0.22705
     Eigenvalues ---    0.22834   0.22942   0.23020   0.23347   0.23731
     Eigenvalues ---    0.24417   0.24634   0.24912   0.25117   0.25216
     Eigenvalues ---    0.28088   0.28831   0.29188   0.29304   0.29750
     Eigenvalues ---    0.30473   0.31762   0.32196   0.32873   0.33727
     Eigenvalues ---    0.35292   0.36996   0.37121   0.37203   0.37212
     Eigenvalues ---    0.37225   0.37228   0.37228   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37231   0.37231   0.37233   0.37236
     Eigenvalues ---    0.37236   0.37246   0.37264   0.37275   0.37302
     Eigenvalues ---    0.37358   0.37516   0.37753   0.38680   0.43125
     Eigenvalues ---    0.43643   0.43836   0.46864   0.47043   0.47234
     Eigenvalues ---    0.47688   0.47692   0.47697   0.50464   0.50684
     Eigenvalues ---    0.51007   0.57046   0.58284   0.58591   0.59708
     Eigenvalues ---    0.59826   0.59955   0.72887   0.747031000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-7.61135224D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.39601   -0.33776   -0.00263   -0.00804   -0.04759
 Iteration  1 RMS(Cart)=  0.03575324 RMS(Int)=  0.00046783
 Iteration  2 RMS(Cart)=  0.00092669 RMS(Int)=  0.00009312
 New curvilinear step failed, DQL= 4.55D-06 SP=-3.33D-02.
 ITry= 1 IFail=1 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03313294 RMS(Int)=  0.00040353
 Iteration  2 RMS(Cart)=  0.00080018 RMS(Int)=  0.00008597
 New curvilinear step failed, DQL= 3.44D-06 SP=-3.76D-02.
 ITry= 2 IFail=1 DXMaxC= 1.51D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03053557 RMS(Int)=  0.00034482
 Iteration  2 RMS(Cart)=  0.00068360 RMS(Int)=  0.00007967
 New curvilinear step failed, DQL= 2.56D-06 SP=-4.08D-02.
 ITry= 3 IFail=1 DXMaxC= 1.39D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02796781 RMS(Int)=  0.00029168
 Iteration  2 RMS(Cart)=  0.00057694 RMS(Int)=  0.00007419
 New curvilinear step failed, DQL= 1.86D-06 SP=-4.35D-02.
 ITry= 4 IFail=1 DXMaxC= 1.29D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02543863 RMS(Int)=  0.00024406
 Iteration  2 RMS(Cart)=  0.00047987 RMS(Int)=  0.00006951
 New curvilinear step failed, DQL= 1.33D-06 SP=-4.08D-02.
 ITry= 5 IFail=1 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02296180 RMS(Int)=  0.00020193
 Iteration  2 RMS(Cart)=  0.00039308 RMS(Int)=  0.00006556
 New curvilinear step failed, DQL= 9.35D-07 SP=-3.52D-02.
 ITry= 6 IFail=1 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02055575 RMS(Int)=  0.00016529
 Iteration  2 RMS(Cart)=  0.00031565 RMS(Int)=  0.00006225
 New curvilinear step failed, DQL= 6.38D-07 SP=-2.33D-02.
 ITry= 7 IFail=1 DXMaxC= 9.72D-02 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01824933 RMS(Int)=  0.00013419
 Iteration  2 RMS(Cart)=  0.00024800 RMS(Int)=  0.00005950
 New curvilinear step failed, DQL= 4.24D-07 SP=-2.68D-02.
 ITry= 8 IFail=1 DXMaxC= 8.67D-02 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01608568 RMS(Int)=  0.00010884
 Iteration  2 RMS(Cart)=  0.00018989 RMS(Int)=  0.00005721
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00005721
 ITry= 9 IFail=0 DXMaxC= 7.61D-02 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041  -0.00028   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069  -0.00026  -0.00001   0.00000   0.00000  -3.67069
    Z1        6.21175  -0.00007   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799  -0.00011  -0.00001   0.00000   0.00000  -8.44799
    Y8        1.27808   0.00011   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00011   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345  -0.00005  -0.00001   0.00000   0.00000  -2.73345
   Y14        8.96351  -0.00015   0.00003   0.00000   0.00000   8.96351
   Z14        3.83787  -0.00033   0.00000   0.00000   0.00000   3.83787
   X21       10.66071   0.00032   0.00002   0.00000   0.00000  10.66071
   Y21        0.91708  -0.00088  -0.00001   0.00000   0.00000   0.91708
   Z21        4.16703  -0.00092   0.00000   0.00000   0.00000   4.16703
    R1        2.93827   0.00029  -0.00057   0.00073  -0.00040   2.93787
    R2        2.07159   0.00011   0.00001   0.00030   0.00007   2.07166
    R3        2.06670  -0.00001   0.00024   0.00009   0.00025   2.06695
    R4        2.07452   0.00002   0.00013   0.00009   0.00014   2.07467
    R5        2.84225   0.00009  -0.00084  -0.00018  -0.00087   2.84138
    R6        2.07074  -0.00003  -0.00012  -0.00013  -0.00015   2.07059
    R7        2.07744  -0.00012  -0.00012  -0.00043  -0.00021   2.07723
    R8        2.61717   0.00015  -0.00058   0.00027  -0.00053   2.61664
    R9        2.65444  -0.00012   0.00062   0.00000   0.00062   2.65506
   R10        2.65692  -0.00024  -0.00036  -0.00070  -0.00050   2.65642
   R11        2.03851   0.00017   0.00031   0.00078   0.00046   2.03897
   R12        2.59016  -0.00008  -0.00021  -0.00041  -0.00029   2.58987
   R13        1.91363   0.00002  -0.00003   0.00001  -0.00003   1.91360
   R14        2.53894   0.00039   0.00004   0.00068   0.00018   2.53912
   R15        2.03559  -0.00001  -0.00002  -0.00006  -0.00004   2.03555
   R16        3.85507  -0.00055  -0.00060  -0.00648  -0.00190   3.85317
   R17        2.92001  -0.00042   0.00105  -0.00200   0.00065   2.92066
   R18        2.07521   0.00000   0.00078   0.00001   0.00080   2.07601
   R19        2.07458   0.00017   0.00008   0.00047   0.00017   2.07475
   R20        2.07580  -0.00028   0.00138  -0.00083   0.00121   2.07701
   R21        2.93072   0.00076  -0.00070   0.00281  -0.00013   2.93059
   R22        2.07555  -0.00008   0.00015  -0.00020   0.00011   2.07566
   R23        2.07428  -0.00007  -0.00028  -0.00014  -0.00031   2.07398
   R24        2.85985   0.00036   0.00002   0.00072   0.00016   2.86001
   R25        2.07039  -0.00039   0.00016  -0.00122  -0.00009   2.07030
   R26        2.07442  -0.00019   0.00034  -0.00071   0.00020   2.07462
   R27        2.56638  -0.00113   0.00176   0.00083   0.00178   2.56816
   R28        2.38248   0.00156  -0.00216  -0.00062  -0.00245   2.38003
   R29        2.03101  -0.00042  -0.00090  -0.01878  -0.00461   2.02640
   R30        4.44749   0.00073   0.06680   0.09167   0.08516   4.53265
   R31        2.93603   0.00011   0.00086  -0.00008   0.00085   2.93688
   R32        2.07183  -0.00002   0.00061  -0.00012   0.00055   2.07237
   R33        2.07161   0.00007   0.00039   0.00019   0.00047   2.07208
   R34        2.07446  -0.00008   0.00055  -0.00031   0.00048   2.07494
   R35        2.84064   0.00023   0.00002   0.00120   0.00024   2.84089
   R36        2.07099   0.00002   0.00014   0.00017   0.00017   2.07116
   R37        2.07731  -0.00016  -0.00009  -0.00046  -0.00018   2.07714
   R38        2.61631   0.00035   0.00005   0.00090   0.00021   2.61652
   R39        2.65340  -0.00020  -0.00028  -0.00061  -0.00040   2.65300
   R40        2.65269  -0.00017  -0.00022  -0.00052  -0.00034   2.65235
   R41        2.03653  -0.00004   0.00017  -0.00029   0.00011   2.03664
   R42        2.59269  -0.00011   0.00003  -0.00009   0.00002   2.59271
   R43        1.91346   0.00001  -0.00001   0.00001   0.00000   1.91346
   R44        2.53690  -0.00007  -0.00005  -0.00008  -0.00007   2.53683
   R45        2.03536   0.00003   0.00004   0.00016   0.00007   2.03543
   R46        3.89736  -0.00042   0.00235  -0.00070   0.00218   3.89954
   R47        2.91072   0.00176   0.00025   0.00633   0.00153   2.91225
   R48        2.07385  -0.00024   0.00049  -0.00056   0.00035   2.07420
   R49        2.07329  -0.00022   0.00017  -0.00069   0.00003   2.07332
   R50        2.06955  -0.00011   0.00028  -0.00037   0.00023   2.06977
   R51        2.84148   0.00038   0.00057   0.00137   0.00084   2.84232
   R52        2.07870  -0.00008   0.00014  -0.00008   0.00013   2.07882
   R53        2.07959  -0.00029  -0.00054  -0.00110  -0.00076   2.07882
   R54        2.61892   0.00027  -0.00010   0.00073   0.00004   2.61896
   R55        2.65319  -0.00009  -0.00023  -0.00039  -0.00030   2.65289
   R56        2.65247  -0.00040   0.00034  -0.00084   0.00016   2.65263
   R57        2.03552  -0.00013  -0.00005  -0.00045  -0.00014   2.03538
   R58        2.59149   0.00000   0.00000  -0.00015  -0.00003   2.59146
   R59        1.91483   0.00005  -0.00008   0.00011  -0.00006   1.91477
   R60        2.53445   0.00026  -0.00014   0.00055  -0.00003   2.53442
   R61        2.03832   0.00001   0.00001   0.00000   0.00001   2.03833
   R62        3.82132  -0.00026   0.00066  -0.00194   0.00026   3.82158
   R63        1.85890   0.00074   0.00058  -0.00031   0.00070   1.85960
   R64        2.67926   0.00200   0.02646   0.03681   0.03390   2.71316
   R65        3.55754  -0.00080   0.00059  -0.00373  -0.00016   3.55738
    A1        1.92013   0.00017  -0.00045   0.00121  -0.00022   1.91991
    A2        1.93440  -0.00008   0.00003  -0.00077  -0.00012   1.93428
    A3        1.94439   0.00003   0.00096   0.00081   0.00111   1.94550
    A4        1.89070  -0.00005  -0.00012  -0.00053  -0.00022   1.89048
    A5        1.88388  -0.00011  -0.00036  -0.00110  -0.00058   1.88330
    A6        1.88869   0.00004  -0.00009   0.00031  -0.00001   1.88867
    A7        1.97074  -0.00055  -0.00015  -0.00333  -0.00083   1.96991
    A8        1.90720   0.00017  -0.00029   0.00080  -0.00013   1.90707
    A9        1.91255   0.00008   0.00091   0.00020   0.00096   1.91350
   A10        1.89112   0.00012  -0.00123  -0.00049  -0.00133   1.88979
   A11        1.92026   0.00028   0.00029   0.00227   0.00075   1.92101
   A12        1.85844  -0.00007   0.00048   0.00076   0.00063   1.85907
   A13        2.29388  -0.00067   0.00015  -0.00267  -0.00039   2.29348
   A14        2.15406   0.00065  -0.00042   0.00233   0.00004   2.15409
   A15        1.83309   0.00001   0.00027  -0.00009   0.00025   1.83334
   A16        1.90920   0.00013  -0.00004   0.00045   0.00005   1.90924
   A17        2.23930  -0.00020  -0.00029  -0.00136  -0.00056   2.23873
   A18        2.13371   0.00008   0.00037   0.00136   0.00064   2.13435
   A19        1.90314  -0.00004  -0.00046  -0.00031  -0.00052   1.90262
   A20        2.18642   0.00006   0.00014   0.00044   0.00023   2.18665
   A21        2.19329  -0.00001   0.00032   0.00017   0.00036   2.19365
   A22        1.91065   0.00009   0.00012   0.00059   0.00023   1.91088
   A23        2.17118   0.00002  -0.00003   0.00033   0.00004   2.17122
   A24        2.20133  -0.00011  -0.00008  -0.00093  -0.00027   2.20106
   A25        1.86852  -0.00019   0.00013  -0.00062   0.00001   1.86853
   A26        2.12214   0.00081   0.00153   0.00667   0.00285   2.12499
   A27        2.24153  -0.00062  -0.00112  -0.00526  -0.00217   2.23936
   A28        1.93425  -0.00013   0.00112  -0.00022   0.00107   1.93532
   A29        1.93362  -0.00006  -0.00074  -0.00102  -0.00094   1.93269
   A30        1.94439  -0.00022  -0.00011  -0.00181  -0.00046   1.94393
   A31        1.88291   0.00011  -0.00072   0.00085  -0.00056   1.88235
   A32        1.88411   0.00017   0.00027   0.00094   0.00045   1.88456
   A33        1.88226   0.00015   0.00016   0.00143   0.00046   1.88272
   A34        1.97239  -0.00011  -0.00047   0.00017  -0.00043   1.97196
   A35        1.91522  -0.00030   0.00101  -0.00332   0.00035   1.91556
   A36        1.91891   0.00004  -0.00067  -0.00174  -0.00104   1.91788
   A37        1.88497   0.00036   0.00074   0.00349   0.00143   1.88641
   A38        1.90125  -0.00002  -0.00082   0.00002  -0.00082   1.90042
   A39        1.86789   0.00005   0.00028   0.00157   0.00060   1.86850
   A40        1.94640  -0.00051  -0.00045  -0.00426  -0.00132   1.94509
   A41        1.93218   0.00008   0.00008  -0.00007   0.00007   1.93225
   A42        1.91355  -0.00006  -0.00047  -0.00191  -0.00086   1.91269
   A43        1.88201   0.00012  -0.00074  -0.00062  -0.00087   1.88114
   A44        1.89819   0.00030   0.00076   0.00327   0.00142   1.89960
   A45        1.89019   0.00009   0.00090   0.00394   0.00168   1.89187
   A46        1.99490  -0.00006  -0.00255  -0.00351  -0.00312   1.99178
   A47        2.16509  -0.00060   0.00220  -0.00048   0.00227   2.16736
   A48        2.12204   0.00066   0.00034   0.00392   0.00080   2.12284
   A49        1.93086   0.00017   0.00359   0.00726   0.00484   1.93569
   A50        1.78874  -0.00044   0.00091  -0.00801  -0.00103   1.78771
   A51        1.93269  -0.00011   0.00063  -0.00121   0.00041   1.93309
   A52        1.92232   0.00020  -0.00062   0.00161  -0.00032   1.92200
   A53        1.94900  -0.00029   0.00033  -0.00212  -0.00009   1.94891
   A54        1.88887  -0.00002  -0.00001   0.00040   0.00006   1.88893
   A55        1.88612   0.00015  -0.00049   0.00030  -0.00040   1.88572
   A56        1.88295   0.00007   0.00015   0.00113   0.00035   1.88331
   A57        1.96938  -0.00024   0.00046   0.00025   0.00045   1.96983
   A58        1.90609   0.00003   0.00073   0.00023   0.00079   1.90688
   A59        1.91649  -0.00012   0.00040  -0.00294  -0.00015   1.91633
   A60        1.88795   0.00021  -0.00057   0.00282   0.00000   1.88795
   A61        1.92394   0.00013  -0.00076  -0.00068  -0.00089   1.92305
   A62        1.85625   0.00001  -0.00029   0.00044  -0.00021   1.85604
   A63        2.28890   0.00041  -0.00003   0.00173   0.00028   2.28918
   A64        2.16047  -0.00032   0.00021  -0.00101   0.00002   2.16048
   A65        1.83167  -0.00009   0.00006  -0.00066  -0.00007   1.83160
   A66        1.91376  -0.00010   0.00000   0.00038   0.00007   1.91384
   A67        2.23441   0.00038  -0.00066   0.00151  -0.00036   2.23405
   A68        2.13388  -0.00028   0.00077  -0.00215   0.00033   2.13421
   A69        1.90036   0.00014  -0.00010   0.00067   0.00003   1.90038
   A70        2.18887  -0.00010  -0.00004  -0.00073  -0.00019   2.18869
   A71        2.19331  -0.00004   0.00009  -0.00008   0.00007   2.19339
   A72        1.91404  -0.00007   0.00008  -0.00021   0.00004   1.91407
   A73        2.16797   0.00011   0.00011   0.00085   0.00028   2.16825
   A74        2.20108  -0.00004  -0.00022  -0.00066  -0.00036   2.20073
   A75        1.86473   0.00011  -0.00008   0.00000  -0.00008   1.86466
   A76        2.12138   0.00018  -0.00167  -0.00029  -0.00179   2.11959
   A77        2.28585  -0.00032   0.00206  -0.00058   0.00196   2.28781
   A78        1.94196   0.00026   0.00031   0.00234   0.00079   1.94275
   A79        1.94274   0.00022  -0.00111   0.00097  -0.00092   1.94182
   A80        1.92116   0.00029   0.00053   0.00170   0.00085   1.92201
   A81        1.89385  -0.00022  -0.00031  -0.00087  -0.00046   1.89339
   A82        1.87861  -0.00023  -0.00097  -0.00154  -0.00127   1.87733
   A83        1.88336  -0.00036   0.00159  -0.00288   0.00100   1.88436
   A84        1.95753   0.00052  -0.00007   0.00282   0.00046   1.95799
   A85        1.90981   0.00005  -0.00122   0.00091  -0.00102   1.90879
   A86        1.90769  -0.00004   0.00107   0.00120   0.00131   1.90899
   A87        1.91591  -0.00028  -0.00116  -0.00258  -0.00167   1.91424
   A88        1.91308  -0.00029   0.00100  -0.00182   0.00063   1.91372
   A89        1.85708   0.00002   0.00043  -0.00070   0.00029   1.85737
   A90        2.29677  -0.00013  -0.00023  -0.00097  -0.00046   2.29630
   A91        2.15700   0.00022   0.00075   0.00150   0.00105   2.15805
   A92        1.82918  -0.00008  -0.00046  -0.00024  -0.00050   1.82868
   A93        1.91294   0.00012   0.00046   0.00048   0.00055   1.91349
   A94        2.24626   0.00004  -0.00102   0.00008  -0.00102   2.24523
   A95        2.12399  -0.00017   0.00058  -0.00055   0.00045   2.12443
   A96        1.90354   0.00001   0.00037  -0.00007   0.00036   1.90390
   A97        2.19078   0.00005  -0.00035   0.00038  -0.00027   2.19051
   A98        2.18886  -0.00006  -0.00003  -0.00028  -0.00008   2.18877
   A99        1.91190   0.00001   0.00003   0.00040   0.00011   1.91201
   A100       2.17107   0.00002   0.00016   0.00006   0.00017   2.17124
   A101       2.20022  -0.00003  -0.00019  -0.00046  -0.00028   2.19994
   A102       1.86721  -0.00006  -0.00041  -0.00053  -0.00051   1.86670
   A103       2.22111   0.00025   0.00103   0.00225   0.00144   2.22255
   A104       2.19486  -0.00020  -0.00061  -0.00172  -0.00093   2.19393
   A105       1.72784   0.00027   0.00574   0.00602   0.00731   1.73515
   A106       2.03469   0.00005  -0.00295  -0.00377  -0.00385   2.03084
   A107       2.21836  -0.00017  -0.00213   0.00314  -0.00173   2.21663
   A108       2.01039  -0.00017  -0.01812  -0.02504  -0.02258   1.98781
   A109       2.89270  -0.00058   0.00551   0.00268   0.00605   2.89875
   A110       2.17424  -0.00005  -0.00578  -0.00420  -0.00666   2.16758
   A111       1.71215   0.00006  -0.00192   0.00151  -0.00161   1.71054
   A112       1.71573   0.00003   0.00121  -0.00118   0.00099   1.71672
   A113       1.68965   0.00033   0.00320   0.00592   0.00432   1.69397
   A114       1.69032  -0.00027   0.00017  -0.00255  -0.00031   1.69001
   A115       2.57078  -0.00015   0.00041  -0.00168   0.00006   2.57084
    D1        3.10921  -0.00002   0.00077   0.00950   0.00268   3.11188
    D2        1.00326   0.00007   0.00264   0.01175   0.00500   1.00825
    D3       -1.02690   0.00001   0.00171   0.01026   0.00377  -1.02313
    D4        1.01860  -0.00001   0.00120   0.00987   0.00317   1.02177
    D5       -1.08735   0.00008   0.00306   0.01211   0.00549  -1.08186
    D6       -3.11751   0.00002   0.00214   0.01063   0.00426  -3.11325
    D7       -1.08550  -0.00003   0.00064   0.00945   0.00253  -1.08297
    D8        3.09174   0.00007   0.00251   0.01169   0.00484   3.09658
    D9        1.06158   0.00001   0.00158   0.01020   0.00362   1.06520
   D10       -1.52160  -0.00008  -0.02288  -0.03861  -0.03060  -1.55220
   D11        1.53822  -0.00019  -0.02316  -0.04694  -0.03255   1.50567
   D12        0.59349  -0.00014  -0.02420  -0.04008  -0.03222   0.56128
   D13       -2.62987  -0.00026  -0.02448  -0.04841  -0.03416  -2.66404
   D14        2.61879   0.00000  -0.02416  -0.03820  -0.03180   2.58699
   D15       -0.60457  -0.00011  -0.02445  -0.04653  -0.03375  -0.63832
   D16        3.05695  -0.00016   0.00114  -0.01425  -0.00170   3.05525
   D17       -0.13204  -0.00001   0.00202  -0.00346   0.00134  -0.13070
   D18       -0.01399  -0.00010   0.00142  -0.00716  -0.00002  -0.01400
   D19        3.08020   0.00006   0.00230   0.00363   0.00302   3.08323
   D20       -3.07391   0.00027  -0.00105   0.01732   0.00244  -3.07147
   D21        0.09394   0.00010  -0.00146   0.00526  -0.00040   0.09354
   D22        0.00423   0.00014  -0.00124   0.01071   0.00090   0.00513
   D23       -3.11111  -0.00003  -0.00166  -0.00136  -0.00194  -3.11304
   D24        0.01887   0.00001  -0.00110   0.00102  -0.00089   0.01798
   D25       -2.81148   0.00014  -0.00240  -0.00006  -0.00241  -2.81389
   D26       -3.07874  -0.00012  -0.00190  -0.00890  -0.00367  -3.08241
   D27        0.37410   0.00001  -0.00320  -0.00999  -0.00520   0.36890
   D28        0.00752  -0.00014   0.00060  -0.01055  -0.00150   0.00602
   D29       -3.12693  -0.00010   0.00018  -0.00813  -0.00146  -3.12839
   D30        3.12273   0.00003   0.00102   0.00159   0.00135   3.12408
   D31       -0.01172   0.00007   0.00059   0.00400   0.00139  -0.01033
   D32       -0.01598   0.00008   0.00029   0.00585   0.00146  -0.01453
   D33        2.78612   0.00029   0.00238   0.00996   0.00435   2.79047
   D34        3.11831   0.00004   0.00073   0.00338   0.00141   3.11972
   D35       -0.36277   0.00024   0.00282   0.00749   0.00431  -0.35847
   D36        1.25280  -0.00019   0.00780   0.00728   0.00923   1.26203
   D37        3.06960   0.00026   0.00842   0.01450   0.01133   3.08093
   D38       -0.56752   0.00014   0.00849   0.01274   0.01104  -0.55648
   D39       -1.50576  -0.00020   0.00579   0.00432   0.00663  -1.49912
   D40        0.31105   0.00025   0.00640   0.01154   0.00873   0.31978
   D41        2.95711   0.00013   0.00648   0.00978   0.00844   2.96555
   D42       -1.00394  -0.00001  -0.00841  -0.00172  -0.00876  -1.01270
   D43        1.10092   0.00016  -0.00707   0.00050  -0.00697   1.09395
   D44       -3.13231   0.00006  -0.00653  -0.00060  -0.00665  -3.13896
   D45       -3.09350  -0.00002  -0.00776  -0.00197  -0.00814  -3.10164
   D46       -0.98864   0.00014  -0.00642   0.00025  -0.00635  -0.99499
   D47        1.06132   0.00005  -0.00587  -0.00085  -0.00603   1.05529
   D48        1.09425  -0.00003  -0.00739  -0.00189  -0.00778   1.08647
   D49       -3.08407   0.00014  -0.00605   0.00033  -0.00599  -3.09006
   D50       -1.03411   0.00004  -0.00551  -0.00077  -0.00567  -1.03978
   D51       -0.96708  -0.00002   0.00466   0.00722   0.00611  -0.96097
   D52        1.12840  -0.00015   0.00346   0.00354   0.00418   1.13259
   D53       -3.07043  -0.00002   0.00432   0.00716   0.00576  -3.06467
   D54       -3.08908   0.00018   0.00318   0.00887   0.00495  -3.08413
   D55       -0.99360   0.00005   0.00198   0.00519   0.00302  -0.99058
   D56        1.09076   0.00018   0.00284   0.00880   0.00460   1.09535
   D57        1.17117  -0.00006   0.00287   0.00512   0.00390   1.17507
   D58       -3.01653  -0.00019   0.00168   0.00144   0.00197  -3.01456
   D59       -0.93217  -0.00007   0.00254   0.00505   0.00355  -0.92862
   D60       -1.05510  -0.00013  -0.00121  -0.03558  -0.00831  -1.06340
   D61        2.03546  -0.00018  -0.00199  -0.03723  -0.00943   2.02604
   D62        3.10330   0.00001  -0.00053  -0.03242  -0.00700   3.09630
   D63       -0.08933  -0.00004  -0.00130  -0.03407  -0.00812  -0.09745
   D64        1.05723  -0.00033  -0.00158  -0.03850  -0.00927   1.04796
   D65       -2.13539  -0.00038  -0.00236  -0.04014  -0.01039  -2.14579
   D66        3.04530   0.00019   0.00138   0.00511   0.00231   3.04761
   D67       -0.04666   0.00028   0.00204   0.00685   0.00334  -0.04331
   D68       -3.09498  -0.00002  -0.00304  -0.01033  -0.00519  -3.10017
   D69       -0.00799  -0.00009  -0.00394  -0.01231  -0.00650  -0.01448
   D70       -0.41544  -0.00021  -0.00555  -0.02726  -0.01084  -0.42628
   D71        0.31529   0.00000   0.00610   0.03016   0.01227   0.32756
   D72       -1.04612  -0.00002   0.01303  -0.00425   0.01216  -1.03396
   D73        1.05415   0.00012   0.01311  -0.00036   0.01300   1.06716
   D74        3.08327   0.00008   0.01340  -0.00136   0.01311   3.09638
   D75       -3.13477  -0.00005   0.01304  -0.00501   0.01204  -3.12274
   D76       -1.03450   0.00008   0.01312  -0.00112   0.01288  -1.02162
   D77        0.99462   0.00004   0.01341  -0.00212   0.01298   1.00760
   D78        1.05665  -0.00009   0.01306  -0.00613   0.01187   1.06852
   D79       -3.12626   0.00005   0.01314  -0.00224   0.01271  -3.11355
   D80       -1.09715   0.00001   0.01343  -0.00324   0.01282  -1.08433
   D81        1.55576   0.00005   0.00202  -0.00563   0.00087   1.55663
   D82       -1.50440   0.00010  -0.00226  -0.00670  -0.00360  -1.50800
   D83       -0.55488   0.00002   0.00120  -0.00802  -0.00041  -0.55529
   D84        2.66815   0.00007  -0.00307  -0.00908  -0.00488   2.66327
   D85       -2.57777  -0.00019   0.00230  -0.00978   0.00033  -2.57744
   D86        0.64526  -0.00013  -0.00198  -0.01084  -0.00415   0.64111
   D87       -3.05499  -0.00004  -0.00129  -0.01173  -0.00362  -3.05860
   D88        0.13748  -0.00004  -0.00356  -0.00576  -0.00472   0.13276
   D89        0.01657  -0.00010   0.00239  -0.01084   0.00023   0.01680
   D90       -3.07415  -0.00010   0.00012  -0.00488  -0.00087  -3.07502
   D91        3.07152   0.00008   0.00144   0.01009   0.00343   3.07495
   D92       -0.10688   0.00007  -0.00008   0.00588   0.00108  -0.10580
   D93       -0.00663   0.00010  -0.00189   0.00915  -0.00007  -0.00669
   D94        3.09816   0.00009  -0.00341   0.00494  -0.00242   3.09574
   D95       -0.02065   0.00006  -0.00203   0.00865  -0.00031  -0.02097
   D96        2.97705  -0.00013  -0.00008   0.00308   0.00047   2.97752
   D97        3.07355   0.00009   0.00003   0.00322   0.00069   3.07424
   D98       -0.21193  -0.00011   0.00198  -0.00236   0.00148  -0.21046
   D99       -0.00614  -0.00006   0.00069  -0.00410  -0.00013  -0.00627
   D100       3.12161  -0.00005  -0.00178  -0.00563  -0.00290   3.11870
   D101      -3.11081  -0.00005   0.00222   0.00013   0.00224  -3.10857
   D102       0.01694  -0.00004  -0.00025  -0.00140  -0.00054   0.01640
   D103       0.01619   0.00000   0.00080  -0.00269   0.00027   0.01646
   D104      -2.96284   0.00015  -0.00088   0.00356  -0.00016  -2.96301
   D105      -3.11123  -0.00001   0.00333  -0.00114   0.00310  -3.10812
   D106       0.19293   0.00014   0.00165   0.00511   0.00267   0.19559
   D107      -1.00062   0.00037   0.00477   0.02333   0.00944  -0.99118
   D108      -2.82888   0.00006   0.00660   0.01832   0.01030  -2.81858
   D109       0.83261   0.00019   0.00469   0.01865   0.00841   0.84102
   D110       1.95819   0.00018   0.00687   0.01632   0.01013   1.96832
   D111       0.12993  -0.00013   0.00870   0.01130   0.01099   0.14092
   D112      -2.49176   0.00000   0.00679   0.01164   0.00910  -2.48267
   D113      -1.03871  -0.00003   0.01760  -0.03000   0.01160  -1.02711
   D114       3.11398  -0.00005   0.01999  -0.02925   0.01413   3.12810
   D115       1.08672  -0.00008   0.01956  -0.02959   0.01362   1.10034
   D116       1.07600   0.00003   0.01666  -0.02881   0.01092   1.08692
   D117      -1.05450   0.00001   0.01904  -0.02807   0.01345  -1.04105
   D118      -3.08176  -0.00002   0.01861  -0.02841   0.01294  -3.06881
   D119      -3.11973  -0.00009   0.01828  -0.03067   0.01213  -3.10759
   D120       1.03296  -0.00011   0.02066  -0.02993   0.01466   1.04762
   D121      -0.99430  -0.00014   0.02023  -0.03027   0.01416  -0.98014
   D122       0.07052  -0.00028   0.00646  -0.01560   0.00332   0.07384
   D123      -3.09843  -0.00010   0.00866   0.00105   0.00885  -3.08957
   D124       2.19754  -0.00007   0.00403  -0.01435   0.00116   2.19870
   D125      -0.97141   0.00011   0.00624   0.00231   0.00669  -0.96472
   D126      -2.05182  -0.00038   0.00446  -0.01774   0.00091  -2.05091
   D127       1.06242  -0.00020   0.00666  -0.00108   0.00644   1.06886
   D128       3.12163  -0.00004   0.00336   0.00566   0.00448   3.12611
   D129      -0.02346   0.00018  -0.00216   0.01082   0.00001  -0.02346
   D130       0.00361  -0.00020   0.00144  -0.00871  -0.00031   0.00331
   D131      -3.14148   0.00002  -0.00408  -0.00355  -0.00478   3.13693
   D132      -3.12489   0.00007  -0.00315  -0.00296  -0.00374  -3.12863
   D133       0.02095  -0.00012  -0.00196  -0.01096  -0.00415   0.01679
   D134      -0.00446   0.00021  -0.00146   0.00991   0.00053  -0.00393
   D135       3.14138   0.00002  -0.00026   0.00190   0.00012   3.14150
   D136      -0.00147   0.00012  -0.00091   0.00440  -0.00003  -0.00150
   D137       3.13845   0.00021  -0.00171   0.00484  -0.00073   3.13772
   D138      -3.13985  -0.00008   0.00414  -0.00033   0.00408  -3.13578
   D139       0.00007   0.00001   0.00335   0.00010   0.00337   0.00345
   D140       0.00375  -0.00014   0.00095  -0.00761  -0.00058   0.00317
   D141      -3.13811  -0.00017  -0.00010  -0.00738  -0.00158  -3.13968
   D142       3.14110   0.00005  -0.00024   0.00039  -0.00017   3.14093
   D143      -0.00075   0.00002  -0.00129   0.00062  -0.00116  -0.00192
   D144      -0.00141   0.00001  -0.00003   0.00201   0.00037  -0.00103
   D145      -3.14136  -0.00007   0.00075   0.00157   0.00106  -3.14031
   D146       3.14045   0.00004   0.00104   0.00177   0.00139  -3.14134
   D147       0.00050  -0.00005   0.00182   0.00134   0.00208   0.00257
   D148      -1.26148  -0.00009  -0.00608  -0.00933  -0.00793  -1.26941
   D149       0.94567  -0.00004  -0.01175  -0.01175  -0.01414   0.93153
   D150       2.93696  -0.00013  -0.00550  -0.00789  -0.00709   2.92988
   D151       1.87815   0.00001  -0.00701  -0.00881  -0.00876   1.86939
   D152      -2.19789   0.00006  -0.01268  -0.01123  -0.01496  -2.21285
   D153      -0.20659  -0.00002  -0.00644  -0.00737  -0.00791  -0.21451
   D154      -0.34423  -0.00011  -0.00131  -0.02200  -0.00551  -0.34974
   D155       2.09322  -0.00004  -0.00120  -0.01497  -0.00413   2.08908
   D156       0.72063   0.00012   0.01233   0.05115   0.02267   0.74330
   D157      -1.60858  -0.00012   0.01208   0.04692   0.02160  -1.58698
   D158      -0.55332  -0.00009  -0.02076  -0.01776  -0.02438  -0.57770
   D159      -2.76156   0.00003  -0.01508  -0.01239  -0.01761  -2.77917
   D160       1.53051  -0.00004  -0.02214  -0.01852  -0.02589   1.50462
   D161       1.65810   0.00025  -0.01725  -0.00858  -0.01889   1.63921
   D162      -0.55014   0.00037  -0.01157  -0.00321  -0.01212  -0.56226
   D163      -2.54125   0.00029  -0.01863  -0.00934  -0.02040  -2.56166
         Item               Value     Threshold  Converged?
 Maximum Force            0.002000     0.000450     NO 
 RMS     Force            0.000274     0.000300     YES
 Maximum Displacement     0.076085     0.001800     NO 
 RMS     Displacement     0.016060     0.001200     NO 
 Predicted change in Energy=-1.256569D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.791284   -2.894652    3.044708
      2          6           0       -2.297886   -3.749665    1.843686
      3          6           0       -1.125866   -3.134211    1.130681
      4          6           0       -1.062560   -2.235473    0.079223
      5          7           0        0.208946   -3.332370    1.521873
      6          6           0        1.024765   -2.568546    0.728602
      7          7           0        0.277955   -1.880781   -0.151528
      8          6           0       -4.384022   -0.019520    1.121210
      9          6           0       -5.106795    0.844586    0.063083
     10          6           0       -5.139559    0.183160   -1.339208
     11          6           0       -3.748247   -0.176488   -1.814016
     12          8           0       -2.911952    0.887356   -1.939530
     13          8           0       -3.355120   -1.354207   -2.025337
     14          6           0       -1.565476    3.990135    2.838317
     15          6           0       -1.462053    4.317514    1.322583
     16          6           0       -0.490646    3.428036    0.597870
     17          6           0       -0.666459    2.205194   -0.027325
     18          7           0        0.886100    3.687009    0.505910
     19          6           0        1.491975    2.642174   -0.144958
     20          7           0        0.573449    1.718702   -0.469981
     21          6           0        5.751645    0.184128    2.227634
     22          6           0        6.107981   -0.156593    0.767530
     23          6           0        4.885783   -0.291815   -0.098629
     24          6           0        3.541192   -0.090897    0.170471
     25          7           0        4.929101   -0.656875   -1.453489
     26          6           0        3.652686   -0.672956   -1.954576
     27          7           0        2.787042   -0.331727   -0.988696
     28          1           0       -3.662717   -3.369676    3.510295
     29          1           0       -3.080898   -1.892539    2.715696
     30          1           0       -2.012610   -2.792274    3.811843
     31          1           0       -3.115246   -3.867041    1.123459
     32          1           0       -2.039828   -4.760167    2.190940
     33          1           0       -1.870552   -1.863287   -0.531360
     34          1           0        0.516406   -3.956811    2.257377
     35          1           0        2.098686   -2.541476    0.807679
     36          1           0       -4.859801   -1.005453    1.213109
     37          1           0       -4.417746    0.463595    2.106536
     38          1           0       -3.328365   -0.175493    0.857971
     39          1           0       -6.143034    1.027518    0.378056
     40          1           0       -4.617160    1.823523   -0.017223
     41          1           0       -5.734660   -0.736474   -1.319994
     42          1           0       -5.593081    0.874280   -2.061650
     43          1           0       -1.887260    2.952912    2.990856
     44          1           0       -2.297856    4.650485    3.317754
     45          1           0       -0.603028    4.126245    3.349002
     46          1           0       -2.447668    4.196805    0.858649
     47          1           0       -1.183788    5.372287    1.187667
     48          1           0       -1.590318    1.683492   -0.216651
     49          1           0        1.348391    4.525926    0.834213
     50          1           0        2.544828    2.595625   -0.367409
     51          1           0        5.185167    1.122094    2.291544
     52          1           0        5.156191   -0.613917    2.688404
     53          1           0        6.664981    0.308660    2.819190
     54          1           0        6.685575   -1.092473    0.741873
     55          1           0        6.765323    0.625768    0.360152
     56          1           0        3.076709    0.196910    1.098653
     57          1           0        5.768174   -0.876929   -1.977145
     58          1           0        3.400950   -0.923017   -2.973184
     59          8           0       -0.693002   -0.158394   -2.366979
     60          1           0       -1.059666   -1.029599   -2.640706
     61          1           0       -1.919183    0.566540   -2.187252
     62         29           0        0.779464   -0.202292   -1.194948
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1703685      0.0990342      0.0835845
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3247.0089924910 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20464 LenP2D=   77530.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.50D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000738    0.000111   -0.000298 Ang=   0.09 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96844054     A.U. after   18 cycles
            NFock= 18  Conv=0.35D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20464 LenP2D=   77530.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000257739   -0.000263254   -0.000422006
      3        6           0.000643264   -0.000471368    0.000744194
      4        6           0.000227019   -0.000367944   -0.000349153
      5        7          -0.000237504    0.000144763   -0.000377709
      6        6           0.000267066   -0.000050354    0.000304213
      7        7          -0.000836983    0.000846474   -0.000806210
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000259279    0.000156600    0.000715330
     10        6          -0.001177927   -0.001169731   -0.001251725
     11        6           0.001586336    0.003123108   -0.000847903
     12        8           0.001369195   -0.001433287    0.000737100
     13        8          -0.000652954   -0.002277570    0.000834005
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000005509   -0.000012517   -0.000392924
     16        6           0.000129265    0.000110646   -0.000060804
     17        6          -0.000076147   -0.000101933    0.000494620
     18        7          -0.000148304   -0.000121131   -0.000025833
     19        6           0.000192344   -0.000081736    0.000025249
     20        7          -0.000754354   -0.000145974   -0.000813904
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000220400   -0.000771209   -0.000370568
     23        6           0.000298395    0.000660390   -0.000864049
     24        6          -0.000475869   -0.000888652    0.000298052
     25        7           0.000053102   -0.000288971    0.000186775
     26        6           0.000192476    0.000029660   -0.000309708
     27        7          -0.000207088    0.000324388    0.000609852
     28        1          -0.000054099    0.000076616    0.000154026
     29        1          -0.000044858   -0.000049295   -0.000033447
     30        1          -0.000013734   -0.000035613    0.000008770
     31        1           0.000012735    0.000117295    0.000015620
     32        1          -0.000221217   -0.000006169   -0.000031502
     33        1          -0.000115055   -0.000033990    0.000024617
     34        1           0.000062892    0.000002830    0.000003314
     35        1          -0.000000056    0.000135465    0.000022360
     36        1           0.000147332    0.000163736   -0.000310674
     37        1          -0.000089464    0.000087869    0.000100159
     38        1          -0.000718240    0.000306613    0.000090552
     39        1           0.000255362   -0.000033920    0.000363109
     40        1           0.000160000   -0.000028785   -0.000017561
     41        1           0.000222055    0.000291962   -0.000044827
     42        1           0.000216521    0.000065271    0.000381560
     43        1           0.000013649    0.000160815   -0.000194595
     44        1           0.000066106   -0.000116265    0.000069451
     45        1          -0.000130704    0.000000151   -0.000304131
     46        1          -0.000046173    0.000118430    0.000164229
     47        1           0.000011508   -0.000012781    0.000297950
     48        1           0.000263055   -0.000258110   -0.000036079
     49        1           0.000011136   -0.000042067    0.000191012
     50        1           0.000022143   -0.000041334   -0.000046972
     51        1           0.000257302   -0.000230405    0.000161090
     52        1           0.000204569    0.000303485    0.000133250
     53        1          -0.000288314   -0.000318579    0.000171743
     54        1           0.000060658    0.000120813   -0.000109210
     55        1          -0.000158777   -0.000113811   -0.000207410
     56        1          -0.000090257    0.000241370   -0.000271164
     57        1           0.000046584    0.000065335   -0.000159237
     58        1           0.000031283    0.000044529   -0.000023958
     59        8           0.000777348   -0.000628521    0.001326870
     60        1           0.000545343    0.000133714   -0.000361983
     61        1          -0.002528727    0.001525271   -0.001123795
     62       29           0.000544095   -0.000148537    0.000551780
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003123108 RMS     0.000545189

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002054444 RMS     0.000278595
 Search for a local minimum.
 Step number  26 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   24   25   26
 DE= -1.29D-04 DEPred=-1.26D-04 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 1.61D-01 DXNew= 2.7192D+00 4.8388D-01
 Trust test= 1.02D+00 RLast= 1.61D-01 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  1  0 -1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0  1  0
     Eigenvalues ---    0.00224   0.00248   0.00276   0.00305   0.00334
     Eigenvalues ---    0.00382   0.00427   0.00496   0.00780   0.00805
     Eigenvalues ---    0.01111   0.01490   0.01590   0.01626   0.01669
     Eigenvalues ---    0.01765   0.01817   0.02021   0.02161   0.02211
     Eigenvalues ---    0.02301   0.02318   0.02342   0.02355   0.02375
     Eigenvalues ---    0.02428   0.02446   0.02533   0.02539   0.02570
     Eigenvalues ---    0.02650   0.02706   0.02724   0.02728   0.02864
     Eigenvalues ---    0.03559   0.03813   0.03974   0.04006   0.04137
     Eigenvalues ---    0.04263   0.04612   0.04811   0.04987   0.05116
     Eigenvalues ---    0.05365   0.05429   0.05453   0.05461   0.05474
     Eigenvalues ---    0.05484   0.05529   0.05553   0.05593   0.05598
     Eigenvalues ---    0.05612   0.06340   0.07879   0.08507   0.09057
     Eigenvalues ---    0.09269   0.09402   0.09549   0.09648   0.10807
     Eigenvalues ---    0.11067   0.12148   0.12306   0.12615   0.12883
     Eigenvalues ---    0.12908   0.12999   0.13176   0.14146   0.14898
     Eigenvalues ---    0.15664   0.15891   0.15957   0.15972   0.15984
     Eigenvalues ---    0.15984   0.15995   0.15996   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16007   0.16009
     Eigenvalues ---    0.16015   0.16027   0.16056   0.16105   0.16183
     Eigenvalues ---    0.16405   0.16891   0.17432   0.19450   0.20121
     Eigenvalues ---    0.21463   0.21985   0.22305   0.22424   0.22708
     Eigenvalues ---    0.22846   0.22944   0.23044   0.23352   0.23787
     Eigenvalues ---    0.24396   0.24666   0.24928   0.25069   0.25316
     Eigenvalues ---    0.28078   0.28852   0.29204   0.29312   0.29835
     Eigenvalues ---    0.30503   0.31754   0.32238   0.32909   0.33718
     Eigenvalues ---    0.35250   0.36946   0.37126   0.37201   0.37212
     Eigenvalues ---    0.37226   0.37228   0.37229   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37231   0.37231   0.37233   0.37236
     Eigenvalues ---    0.37236   0.37247   0.37262   0.37276   0.37303
     Eigenvalues ---    0.37378   0.37501   0.37763   0.39283   0.43182
     Eigenvalues ---    0.43640   0.43845   0.46868   0.47047   0.47224
     Eigenvalues ---    0.47688   0.47693   0.47698   0.50470   0.50687
     Eigenvalues ---    0.51015   0.57049   0.58275   0.58594   0.59706
     Eigenvalues ---    0.59843   0.59979   0.73010   0.745941000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-6.34195335D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    3.32954   -2.91868    0.44835    0.01731    0.12349
 Iteration  1 RMS(Cart)=  0.03851058 RMS(Int)=  0.00048120
 Iteration  2 RMS(Cart)=  0.00083045 RMS(Int)=  0.00007323
 Iteration  3 RMS(Cart)=  0.00000032 RMS(Int)=  0.00007322
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041  -0.00017   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069  -0.00032   0.00001   0.00000   0.00000  -3.67069
    Z1        6.21175  -0.00019   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799  -0.00017   0.00002   0.00000   0.00000  -8.44799
    Y8        1.27808   0.00021   0.00001   0.00000   0.00000   1.27808
    Z8        1.69547   0.00006   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345   0.00001   0.00002   0.00000   0.00000  -2.73345
   Y14        8.96351  -0.00017  -0.00004   0.00000   0.00000   8.96351
   Z14        3.83787  -0.00028   0.00000   0.00000   0.00000   3.83787
   X21       10.66071   0.00038  -0.00003   0.00000   0.00000  10.66071
   Y21        0.91708  -0.00091   0.00002   0.00000   0.00000   0.91708
   Z21        4.16703  -0.00058   0.00000   0.00000   0.00000   4.16703
    R1        2.93787   0.00040  -0.00005   0.00091   0.00089   2.93875
    R2        2.07166   0.00009   0.00017   0.00014   0.00034   2.07200
    R3        2.06695  -0.00002   0.00023   0.00010   0.00029   2.06723
    R4        2.07467  -0.00001   0.00021  -0.00014   0.00005   2.07472
    R5        2.84138   0.00022  -0.00092   0.00063  -0.00033   2.84105
    R6        2.07059  -0.00004  -0.00005  -0.00036  -0.00041   2.07018
    R7        2.07723  -0.00005  -0.00018  -0.00016  -0.00035   2.07689
    R8        2.61664   0.00032  -0.00010   0.00016   0.00002   2.61666
    R9        2.65506  -0.00025   0.00046  -0.00042   0.00006   2.65512
   R10        2.65642  -0.00012  -0.00063  -0.00019  -0.00086   2.65556
   R11        2.03897   0.00006   0.00054   0.00023   0.00077   2.03973
   R12        2.58987   0.00000  -0.00028  -0.00030  -0.00057   2.58930
   R13        1.91360   0.00002   0.00005  -0.00008  -0.00004   1.91356
   R14        2.53912   0.00029   0.00047   0.00035   0.00080   2.53992
   R15        2.03555   0.00000  -0.00001  -0.00005  -0.00006   2.03550
   R16        3.85317  -0.00049  -0.00472  -0.00185  -0.00662   3.84655
   R17        2.92066  -0.00051  -0.00136   0.00123  -0.00004   2.92062
   R18        2.07601  -0.00028   0.00049  -0.00056  -0.00012   2.07589
   R19        2.07475   0.00013   0.00027   0.00021   0.00052   2.07527
   R20        2.07701  -0.00077   0.00055  -0.00162  -0.00110   2.07591
   R21        2.93059   0.00098   0.00077   0.00322   0.00397   2.93455
   R22        2.07566  -0.00016   0.00015  -0.00058  -0.00043   2.07523
   R23        2.07398   0.00006  -0.00040   0.00050   0.00010   2.07407
   R24        2.86001   0.00037   0.00126  -0.00087   0.00034   2.86035
   R25        2.07030  -0.00037  -0.00070  -0.00048  -0.00118   2.06912
   R26        2.07462  -0.00033  -0.00007  -0.00100  -0.00107   2.07355
   R27        2.56816  -0.00101   0.00142  -0.00166  -0.00001   2.56815
   R28        2.38003   0.00187  -0.00225   0.00308   0.00098   2.38100
   R29        2.02640  -0.00205  -0.00813  -0.00093  -0.00909   2.01731
   R30        4.53265   0.00034   0.08956   0.03495   0.12437   4.65702
   R31        2.93688  -0.00015   0.00046   0.00023   0.00073   2.93761
   R32        2.07237  -0.00020   0.00010  -0.00012   0.00003   2.07240
   R33        2.07208  -0.00010   0.00045  -0.00037   0.00000   2.07208
   R34        2.07494  -0.00025  -0.00002  -0.00021  -0.00022   2.07472
   R35        2.84089   0.00024   0.00039   0.00082   0.00125   2.84214
   R36        2.07116  -0.00004   0.00025  -0.00028  -0.00003   2.07113
   R37        2.07714  -0.00009  -0.00031  -0.00006  -0.00037   2.07676
   R38        2.61652   0.00032   0.00052   0.00028   0.00083   2.61735
   R39        2.65300  -0.00004  -0.00036  -0.00023  -0.00060   2.65240
   R40        2.65235  -0.00007  -0.00048  -0.00005  -0.00049   2.65186
   R41        2.03664  -0.00011   0.00015  -0.00060  -0.00045   2.03619
   R42        2.59271  -0.00002   0.00007  -0.00010  -0.00003   2.59268
   R43        1.91346   0.00001   0.00006  -0.00006   0.00000   1.91346
   R44        2.53683  -0.00007   0.00002  -0.00006  -0.00004   2.53679
   R45        2.03543   0.00004   0.00011   0.00008   0.00018   2.03561
   R46        3.89954  -0.00041   0.00013   0.00042   0.00060   3.90014
   R47        2.91225   0.00124   0.00489  -0.00068   0.00418   2.91642
   R48        2.07420  -0.00034  -0.00020  -0.00039  -0.00056   2.07364
   R49        2.07332  -0.00024  -0.00037  -0.00019  -0.00060   2.07273
   R50        2.06977  -0.00020  -0.00001  -0.00025  -0.00024   2.06953
   R51        2.84232   0.00012   0.00141  -0.00047   0.00090   2.84322
   R52        2.07882  -0.00009   0.00004  -0.00008  -0.00004   2.07878
   R53        2.07882  -0.00008  -0.00084  -0.00015  -0.00099   2.07783
   R54        2.61896   0.00030   0.00039   0.00020   0.00055   2.61952
   R55        2.65289   0.00000  -0.00020  -0.00031  -0.00051   2.65238
   R56        2.65263  -0.00050  -0.00012  -0.00086  -0.00103   2.65161
   R57        2.03538  -0.00008  -0.00036   0.00010  -0.00026   2.03513
   R58        2.59146  -0.00005   0.00012  -0.00038  -0.00024   2.59122
   R59        1.91477   0.00009   0.00003   0.00009   0.00013   1.91490
   R60        2.53442   0.00037   0.00015   0.00056   0.00072   2.53514
   R61        2.03833   0.00000   0.00004  -0.00006  -0.00001   2.03832
   R62        3.82158  -0.00027  -0.00087  -0.00105  -0.00195   3.81962
   R63        1.85960   0.00002   0.00118  -0.00205  -0.00104   1.85856
   R64        2.71316   0.00084   0.03568   0.00745   0.04304   2.75620
   R65        3.55738  -0.00076  -0.00284   0.00157  -0.00130   3.55607
    A1        1.91991   0.00022   0.00001   0.00148   0.00146   1.92137
    A2        1.93428  -0.00008  -0.00015  -0.00073  -0.00087   1.93341
    A3        1.94550  -0.00004   0.00107  -0.00022   0.00085   1.94635
    A4        1.89048  -0.00006  -0.00037  -0.00023  -0.00060   1.88988
    A5        1.88330  -0.00010  -0.00079  -0.00060  -0.00141   1.88189
    A6        1.88867   0.00006   0.00018   0.00028   0.00049   1.88916
    A7        1.96991  -0.00058  -0.00241  -0.00170  -0.00421   1.96570
    A8        1.90707   0.00019   0.00041  -0.00017   0.00026   1.90732
    A9        1.91350   0.00004   0.00093  -0.00004   0.00094   1.91444
   A10        1.88979   0.00014  -0.00094  -0.00042  -0.00134   1.88845
   A11        1.92101   0.00033   0.00142   0.00225   0.00371   1.92472
   A12        1.85907  -0.00009   0.00072   0.00016   0.00087   1.85994
   A13        2.29348  -0.00061  -0.00158  -0.00201  -0.00365   2.28984
   A14        2.15409   0.00064   0.00094   0.00187   0.00283   2.15693
   A15        1.83334  -0.00003   0.00029  -0.00022   0.00008   1.83342
   A16        1.90924   0.00007   0.00002   0.00016   0.00016   1.90941
   A17        2.23873  -0.00014  -0.00063  -0.00115  -0.00179   2.23695
   A18        2.13435   0.00008   0.00076   0.00124   0.00200   2.13634
   A19        1.90262   0.00006  -0.00055   0.00031  -0.00026   1.90236
   A20        2.18665   0.00003   0.00037   0.00030   0.00067   2.18732
   A21        2.19365  -0.00009   0.00031  -0.00060  -0.00029   2.19335
   A22        1.91088   0.00004   0.00034  -0.00011   0.00021   1.91109
   A23        2.17122   0.00003   0.00021   0.00013   0.00035   2.17157
   A24        2.20106  -0.00007  -0.00056   0.00002  -0.00053   2.20053
   A25        1.86853  -0.00015  -0.00008  -0.00025  -0.00030   1.86823
   A26        2.12499   0.00068   0.00327   0.00671   0.00989   2.13488
   A27        2.23936  -0.00054  -0.00267  -0.00464  -0.00729   2.23207
   A28        1.93532  -0.00021   0.00029  -0.00011   0.00018   1.93550
   A29        1.93269   0.00001  -0.00072  -0.00044  -0.00121   1.93147
   A30        1.94393  -0.00011  -0.00169   0.00117  -0.00052   1.94341
   A31        1.88235   0.00015   0.00013   0.00060   0.00074   1.88308
   A32        1.88456   0.00012   0.00112  -0.00118   0.00001   1.88457
   A33        1.88272   0.00007   0.00096  -0.00007   0.00089   1.88361
   A34        1.97196   0.00017  -0.00150   0.00407   0.00245   1.97441
   A35        1.91556  -0.00038  -0.00100  -0.00191  -0.00288   1.91269
   A36        1.91788  -0.00001  -0.00201   0.00091  -0.00106   1.91682
   A37        1.88641   0.00017   0.00435  -0.00299   0.00140   1.88781
   A38        1.90042  -0.00004  -0.00108   0.00051  -0.00053   1.89990
   A39        1.86850   0.00008   0.00147  -0.00089   0.00057   1.86907
   A40        1.94509  -0.00026  -0.00159  -0.00471  -0.00648   1.93861
   A41        1.93225  -0.00005  -0.00002  -0.00061  -0.00063   1.93163
   A42        1.91269   0.00003  -0.00143  -0.00033  -0.00168   1.91101
   A43        1.88114   0.00015  -0.00127   0.00236   0.00113   1.88226
   A44        1.89960   0.00008   0.00236   0.00086   0.00326   1.90287
   A45        1.89187   0.00005   0.00211   0.00270   0.00478   1.89665
   A46        1.99178   0.00026  -0.00373   0.00100  -0.00280   1.98898
   A47        2.16736  -0.00083   0.00215  -0.00445  -0.00253   2.16483
   A48        2.12284   0.00056   0.00135   0.00332   0.00502   2.12785
   A49        1.93569   0.00031   0.00483   0.00468   0.00964   1.94533
   A50        1.78771  -0.00105  -0.00314  -0.00668  -0.00965   1.77806
   A51        1.93309  -0.00018  -0.00019  -0.00066  -0.00089   1.93220
   A52        1.92200   0.00025   0.00075   0.00074   0.00152   1.92352
   A53        1.94891  -0.00030  -0.00122  -0.00084  -0.00207   1.94683
   A54        1.88893  -0.00001   0.00019  -0.00010   0.00011   1.88904
   A55        1.88572   0.00021  -0.00007   0.00056   0.00045   1.88617
   A56        1.88331   0.00005   0.00057   0.00035   0.00096   1.88427
   A57        1.96983  -0.00013  -0.00022   0.00136   0.00124   1.97106
   A58        1.90688  -0.00006   0.00083  -0.00074   0.00006   1.90694
   A59        1.91633  -0.00018  -0.00122  -0.00139  -0.00266   1.91367
   A60        1.88795   0.00021   0.00133   0.00100   0.00231   1.89026
   A61        1.92305   0.00014  -0.00069  -0.00037  -0.00108   1.92197
   A62        1.85604   0.00004   0.00004   0.00010   0.00016   1.85619
   A63        2.28918   0.00040   0.00057   0.00156   0.00217   2.29135
   A64        2.16048  -0.00028  -0.00026  -0.00092  -0.00119   2.15929
   A65        1.83160  -0.00012  -0.00019  -0.00044  -0.00064   1.83096
   A66        1.91384  -0.00006   0.00010   0.00020   0.00031   1.91414
   A67        2.23405   0.00038   0.00082   0.00086   0.00168   2.23573
   A68        2.13421  -0.00033  -0.00094  -0.00115  -0.00209   2.13212
   A69        1.90038   0.00014   0.00014   0.00051   0.00066   1.90105
   A70        2.18869  -0.00008  -0.00033  -0.00033  -0.00066   2.18802
   A71        2.19339  -0.00005   0.00010  -0.00012  -0.00002   2.19336
   A72        1.91407  -0.00007  -0.00005  -0.00023  -0.00027   1.91380
   A73        2.16825   0.00009   0.00046   0.00030   0.00076   2.16901
   A74        2.20073  -0.00001  -0.00046  -0.00009  -0.00055   2.20018
   A75        1.86466   0.00012   0.00003   0.00003   0.00003   1.86469
   A76        2.11959   0.00024  -0.00136   0.00069  -0.00063   2.11897
   A77        2.28781  -0.00038   0.00140  -0.00197  -0.00060   2.28720
   A78        1.94275   0.00013   0.00181  -0.00002   0.00179   1.94453
   A79        1.94182   0.00033   0.00013   0.00054   0.00071   1.94253
   A80        1.92201   0.00013   0.00188  -0.00151   0.00037   1.92238
   A81        1.89339  -0.00017  -0.00103   0.00085  -0.00018   1.89321
   A82        1.87733  -0.00008  -0.00176   0.00125  -0.00055   1.87679
   A83        1.88436  -0.00037  -0.00123  -0.00109  -0.00231   1.88204
   A84        1.95799   0.00038   0.00236  -0.00065   0.00164   1.95963
   A85        1.90879   0.00008   0.00021  -0.00001   0.00022   1.90901
   A86        1.90899  -0.00006   0.00127  -0.00026   0.00106   1.91005
   A87        1.91424  -0.00019  -0.00219   0.00038  -0.00177   1.91247
   A88        1.91372  -0.00024  -0.00125   0.00037  -0.00086   1.91286
   A89        1.85737   0.00000  -0.00060   0.00023  -0.00039   1.85698
   A90        2.29630  -0.00004  -0.00042  -0.00044  -0.00095   2.29535
   A91        2.15805  -0.00005   0.00150  -0.00071   0.00084   2.15889
   A92        1.82868   0.00010  -0.00096   0.00120   0.00024   1.82892
   A93        1.91349  -0.00004   0.00096  -0.00101  -0.00003   1.91346
   A94        2.24523   0.00022  -0.00070   0.00107   0.00040   2.24563
   A95        2.12443  -0.00017  -0.00035  -0.00004  -0.00037   2.12407
   A96        1.90390  -0.00013   0.00061  -0.00087  -0.00026   1.90364
   A97        2.19051   0.00015  -0.00031   0.00102   0.00071   2.19122
   A98        2.18877  -0.00001  -0.00030  -0.00015  -0.00044   2.18833
   A99        1.91201   0.00001   0.00003   0.00016   0.00018   1.91218
   A100       2.17124  -0.00003   0.00037  -0.00052  -0.00015   2.17109
   A101       2.19994   0.00002  -0.00040   0.00036  -0.00003   2.19991
   A102       1.86670   0.00006  -0.00064   0.00051  -0.00013   1.86657
   A103       2.22255   0.00013   0.00148   0.00124   0.00265   2.22521
   A104       2.19393  -0.00019  -0.00084  -0.00174  -0.00252   2.19141
   A105       1.73515   0.00037   0.00790   0.00184   0.00933   1.74448
   A106       2.03084   0.00003  -0.00329   0.00059  -0.00239   2.02845
   A107       2.21663  -0.00025  -0.00120   0.00186   0.00067   2.21730
   A108       1.98781  -0.00004  -0.02394  -0.00675  -0.03133   1.95648
   A109       2.89875  -0.00019   0.00542  -0.00394   0.00112   2.89988
   A110       2.16758  -0.00002  -0.00634   0.00109  -0.00532   2.16225
   A111       1.71054   0.00016  -0.00016   0.00064   0.00054   1.71107
   A112       1.71672  -0.00003   0.00026  -0.00095  -0.00074   1.71598
   A113       1.69397   0.00020   0.00510   0.00284   0.00802   1.70199
   A114       1.69001  -0.00017  -0.00146  -0.00166  -0.00314   1.68687
   A115       2.57084  -0.00017  -0.00062  -0.00153  -0.00209   2.56874
    D1        3.11188  -0.00002   0.00580   0.00296   0.00876   3.12065
    D2        1.00825   0.00005   0.00827   0.00473   0.01302   1.02128
    D3       -1.02313   0.00003   0.00664   0.00466   0.01129  -1.01184
    D4        1.02177  -0.00003   0.00634   0.00276   0.00912   1.03089
    D5       -1.08186   0.00004   0.00882   0.00452   0.01338  -1.06849
    D6       -3.11325   0.00001   0.00719   0.00445   0.01165  -3.10160
    D7       -1.08297  -0.00002   0.00549   0.00305   0.00851  -1.07446
    D8        3.09658   0.00005   0.00797   0.00482   0.01277   3.10936
    D9        1.06520   0.00003   0.00634   0.00474   0.01104   1.07624
   D10       -1.55220  -0.00007  -0.03232  -0.02049  -0.05278  -1.60498
   D11        1.50567  -0.00021  -0.03814  -0.02711  -0.06524   1.44043
   D12        0.56128  -0.00011  -0.03399  -0.02208  -0.05605   0.50522
   D13       -2.66404  -0.00025  -0.03980  -0.02870  -0.06851  -2.73255
   D14        2.58699   0.00004  -0.03287  -0.02090  -0.05374   2.53325
   D15       -0.63832  -0.00009  -0.03869  -0.02752  -0.06620  -0.70453
   D16        3.05525  -0.00025  -0.00639  -0.00850  -0.01494   3.04031
   D17       -0.13070  -0.00004  -0.00207  -0.00192  -0.00401  -0.13472
   D18       -0.01400  -0.00016  -0.00142  -0.00287  -0.00434  -0.01834
   D19        3.08323   0.00004   0.00290   0.00370   0.00659   3.08981
   D20       -3.07147   0.00028   0.00812   0.00396   0.01214  -3.05933
   D21        0.09354   0.00013   0.00237   0.00381   0.00620   0.09974
   D22        0.00513   0.00014   0.00349  -0.00128   0.00223   0.00737
   D23       -3.11304  -0.00001  -0.00227  -0.00144  -0.00371  -3.11675
   D24        0.01798   0.00013  -0.00118   0.00604   0.00491   0.02290
   D25       -2.81389   0.00026  -0.00213   0.00178  -0.00031  -2.81420
   D26       -3.08241  -0.00006  -0.00514   0.00001  -0.00515  -3.08757
   D27        0.36890   0.00007  -0.00610  -0.00426  -0.01037   0.35853
   D28        0.00602  -0.00007  -0.00439   0.00517   0.00078   0.00679
   D29       -3.12839  -0.00010  -0.00350  -0.00038  -0.00392  -3.13231
   D30        3.12408   0.00008   0.00140   0.00533   0.00676   3.13083
   D31       -0.01033   0.00005   0.00228  -0.00021   0.00206  -0.00827
   D32       -0.01453  -0.00004   0.00339  -0.00681  -0.00344  -0.01797
   D33        2.79047   0.00012   0.00585   0.00059   0.00633   2.79679
   D34        3.11972   0.00000   0.00249  -0.00115   0.00136   3.12108
   D35       -0.35847   0.00015   0.00495   0.00625   0.01113  -0.34734
   D36        1.26203  -0.00017   0.00837   0.00477   0.01314   1.27517
   D37        3.08093   0.00020   0.01281   0.00913   0.02185   3.10278
   D38       -0.55648   0.00008   0.01215   0.00719   0.01930  -0.53718
   D39       -1.49912  -0.00015   0.00636  -0.00200   0.00442  -1.49471
   D40        0.31978   0.00021   0.01081   0.00237   0.01312   0.33290
   D41        2.96555   0.00009   0.01014   0.00042   0.01058   2.97613
   D42       -1.01270   0.00012   0.00017   0.00764   0.00779  -1.00491
   D43        1.09395   0.00019   0.00401   0.00521   0.00917   1.10312
   D44       -3.13896   0.00005   0.00402   0.00353   0.00754  -3.13141
   D45       -3.10164   0.00007   0.00029   0.00725   0.00754  -3.09410
   D46       -0.99499   0.00014   0.00413   0.00482   0.00893  -0.98606
   D47        1.05529   0.00000   0.00414   0.00314   0.00730   1.06259
   D48        1.08647   0.00005   0.00068   0.00686   0.00757   1.09404
   D49       -3.09006   0.00012   0.00452   0.00442   0.00896  -3.08111
   D50       -1.03978  -0.00002   0.00453   0.00275   0.00732  -1.03246
   D51       -0.96097  -0.00016   0.01088  -0.00254   0.00837  -0.95260
   D52        1.13259  -0.00017   0.00821  -0.00310   0.00510   1.13769
   D53       -3.06467  -0.00012   0.00990  -0.00035   0.00956  -3.05511
   D54       -3.08413   0.00009   0.01008  -0.00066   0.00944  -3.07469
   D55       -0.99058   0.00008   0.00741  -0.00122   0.00617  -0.98441
   D56        1.09535   0.00013   0.00909   0.00153   0.01063   1.10598
   D57        1.17507  -0.00008   0.00655   0.00173   0.00829   1.18336
   D58       -3.01456  -0.00009   0.00388   0.00117   0.00502  -3.00954
   D59       -0.92862  -0.00003   0.00557   0.00391   0.00947  -0.91915
   D60       -1.06340  -0.00021  -0.01236  -0.03618  -0.04858  -1.11199
   D61        2.02604  -0.00021  -0.01600  -0.03881  -0.05489   1.97115
   D62        3.09630  -0.00008  -0.01052  -0.03406  -0.04455   3.05175
   D63       -0.09745  -0.00009  -0.01416  -0.03668  -0.05086  -0.14831
   D64        1.04796  -0.00028  -0.01359  -0.03902  -0.05262   0.99534
   D65       -2.14579  -0.00028  -0.01723  -0.04164  -0.05893  -2.20472
   D66        3.04761   0.00021   0.00496  -0.00202   0.00305   3.05066
   D67       -0.04331   0.00025   0.00852   0.00078   0.00945  -0.03386
   D68       -3.10017  -0.00012  -0.00797   0.00170  -0.00601  -3.10618
   D69       -0.01448  -0.00013  -0.01200  -0.00121  -0.01304  -0.02753
   D70       -0.42628  -0.00025  -0.02015  -0.01734  -0.03731  -0.46359
   D71        0.32756  -0.00003   0.01977   0.01098   0.03061   0.35817
   D72       -1.03396  -0.00004   0.01241  -0.01143   0.00101  -1.03295
   D73        1.06716   0.00010   0.01452  -0.00979   0.00478   1.07194
   D74        3.09638   0.00001   0.01436  -0.01088   0.00350   3.09988
   D75       -3.12274  -0.00006   0.01181  -0.01136   0.00046  -3.12228
   D76       -1.02162   0.00007   0.01392  -0.00972   0.00423  -1.01739
   D77        1.00760  -0.00002   0.01376  -0.01081   0.00295   1.01055
   D78        1.06852  -0.00009   0.01139  -0.01174  -0.00042   1.06810
   D79       -3.11355   0.00004   0.01350  -0.01010   0.00336  -3.11020
   D80       -1.08433  -0.00005   0.01333  -0.01119   0.00207  -1.08225
   D81        1.55663   0.00001   0.00338  -0.01115  -0.00775   1.54888
   D82       -1.50800   0.00009   0.00026  -0.01498  -0.01471  -1.52271
   D83       -0.55529   0.00003   0.00156  -0.01177  -0.01021  -0.56550
   D84        2.66327   0.00011  -0.00155  -0.01560  -0.01717   2.64610
   D85       -2.57744  -0.00021   0.00112  -0.01226  -0.01112  -2.58856
   D86        0.64111  -0.00014  -0.00199  -0.01610  -0.01808   0.62303
   D87       -3.05860  -0.00006  -0.00516  -0.00538  -0.01056  -3.06917
   D88        0.13276  -0.00002  -0.00485  -0.00317  -0.00802   0.12474
   D89        0.01680  -0.00014  -0.00249  -0.00211  -0.00461   0.01219
   D90       -3.07502  -0.00009  -0.00218   0.00009  -0.00208  -3.07709
   D91        3.07495   0.00007   0.00484   0.00349   0.00833   3.08329
   D92       -0.10580   0.00009   0.00274   0.00493   0.00767  -0.09813
   D93       -0.00669   0.00011   0.00238   0.00042   0.00280  -0.00389
   D94        3.09574   0.00013   0.00028   0.00186   0.00214   3.09788
   D95       -0.02097   0.00011   0.00171   0.00306   0.00478  -0.01618
   D96        2.97752  -0.00008   0.00233  -0.00506  -0.00271   2.97482
   D97        3.07424   0.00009   0.00148   0.00107   0.00255   3.07679
   D98       -0.21046  -0.00010   0.00210  -0.00706  -0.00494  -0.21540
   D99       -0.00627  -0.00005  -0.00141   0.00151   0.00010  -0.00617
   D100       3.11870  -0.00002  -0.00316  -0.00028  -0.00344   3.11526
   D101      -3.10857  -0.00006   0.00071   0.00007   0.00078  -3.10779
   D102       0.01640  -0.00003  -0.00104  -0.00172  -0.00276   0.01364
   D103       0.01646  -0.00004  -0.00016  -0.00277  -0.00294   0.01352
   D104      -2.96301   0.00010  -0.00056   0.00611   0.00554  -2.95747
   D105      -3.10812  -0.00007   0.00161  -0.00094   0.00066  -3.10746
   D106       0.19559   0.00007   0.00121   0.00793   0.00914   0.20474
   D107      -0.99118   0.00034   0.01348   0.01221   0.02567  -0.96551
   D108      -2.81858   0.00000   0.01181   0.00898   0.02078  -2.79780
   D109       0.84102   0.00017   0.01071   0.01014   0.02085   0.86187
   D110       1.96832   0.00017   0.01407   0.00213   0.01620   1.98452
   D111       0.14092  -0.00017   0.01240  -0.00109   0.01131   0.15223
   D112      -2.48267   0.00000   0.01130   0.00007   0.01138  -2.47129
   D113      -1.02711  -0.00005  -0.00188  -0.01892  -0.02084  -1.04795
   D114       3.12810  -0.00012  -0.00089  -0.01895  -0.01984   3.10826
   D115       1.10034  -0.00013  -0.00101  -0.01907  -0.02010   1.08024
   D116       1.08692   0.00005  -0.00185  -0.01747  -0.01934   1.06758
   D117      -1.04105  -0.00002  -0.00085  -0.01750  -0.01834  -1.05939
   D118      -3.06881  -0.00003  -0.00097  -0.01762  -0.01860  -3.08741
   D119      -3.10759  -0.00012  -0.00207  -0.01948  -0.02154  -3.12913
   D120       1.04762  -0.00019  -0.00108  -0.01951  -0.02054   1.02708
   D121      -0.98014  -0.00020  -0.00119  -0.01963  -0.02080  -1.00094
   D122       0.07384  -0.00027  -0.00249  -0.02050  -0.02295   0.05089
   D123      -3.08957  -0.00014   0.00674  -0.01663  -0.00984  -3.09941
   D124       2.19870  -0.00005  -0.00212  -0.02068  -0.02282   2.17589
   D125      -0.96472   0.00008   0.00711  -0.01682  -0.00970  -0.97442
   D126      -2.05091  -0.00029  -0.00482  -0.01998  -0.02480  -2.07570
   D127       1.06886  -0.00017   0.00441  -0.01611  -0.01168   1.05718
   D128       3.12611  -0.00004   0.00517   0.00601   0.01122   3.13733
   D129      -0.02346   0.00021   0.00391   0.00886   0.01276  -0.01069
   D130       0.00331  -0.00014  -0.00280   0.00270  -0.00008   0.00323
   D131       3.13693   0.00010  -0.00405   0.00555   0.00147   3.13840
   D132      -3.12863   0.00006  -0.00400  -0.00537  -0.00940  -3.13804
   D133       0.01679  -0.00011  -0.00648  -0.00689  -0.01339   0.00341
   D134      -0.00393   0.00015   0.00315  -0.00239   0.00074  -0.00319
   D135       3.14150  -0.00001   0.00067  -0.00391  -0.00324   3.13825
   D136      -0.00150   0.00008   0.00145  -0.00205  -0.00062  -0.00212
   D137       3.13772   0.00016   0.00094   0.00068   0.00160   3.13932
   D138      -3.13578  -0.00014   0.00265  -0.00467  -0.00204  -3.13781
   D139       0.00345  -0.00007   0.00214  -0.00194   0.00018   0.00363
   D140       0.00317  -0.00011  -0.00238   0.00120  -0.00116   0.00200
   D141      -3.13968  -0.00013  -0.00311  -0.00102  -0.00410   3.13940
   D142       3.14093   0.00005   0.00009   0.00273   0.00281  -3.13944
   D143      -0.00192   0.00003  -0.00063   0.00051  -0.00013  -0.00204
   D144      -0.00103   0.00001   0.00059   0.00050   0.00108   0.00005
   D145      -3.14031  -0.00006   0.00107  -0.00218  -0.00109  -3.14139
   D146      -3.14134   0.00004   0.00133   0.00276   0.00408  -3.13726
   D147       0.00257  -0.00004   0.00181   0.00008   0.00191   0.00448
   D148      -1.26941  -0.00005  -0.00754  -0.00493  -0.01241  -1.28182
   D149       0.93153   0.00002  -0.01283  -0.00287  -0.01568   0.91586
   D150       2.92988  -0.00011  -0.00716  -0.00253  -0.00966   2.92021
   D151       1.86939   0.00003  -0.00813  -0.00171  -0.00980   1.85960
   D152      -2.21285   0.00011  -0.01342   0.00035  -0.01306  -2.22591
   D153      -0.21451  -0.00002  -0.00774   0.00069  -0.00705  -0.22156
   D154      -0.34974  -0.00007  -0.01034  -0.01187  -0.02214  -0.37188
   D155       2.08908  -0.00003  -0.00724  -0.00701  -0.01417   2.07491
   D156       0.74330   0.00015   0.03457   0.02868   0.06337   0.80668
   D157      -1.58698  -0.00011   0.03143   0.02380   0.05523  -1.53175
   D158      -0.57770  -0.00012  -0.02491   0.00469  -0.02025  -0.59795
   D159      -2.77917  -0.00005  -0.01798   0.00424  -0.01368  -2.79284
   D160       1.50462  -0.00002  -0.02540   0.00269  -0.02267   1.48195
   D161       1.63921   0.00027  -0.01702   0.01085  -0.00643   1.63277
   D162      -0.56226   0.00034  -0.01010   0.01040   0.00014  -0.56212
   D163      -2.56166   0.00037  -0.01751   0.00885  -0.00886  -2.57052
         Item               Value     Threshold  Converged?
 Maximum Force            0.002056     0.000450     NO 
 RMS     Force            0.000275     0.000300     YES
 Maximum Displacement     0.242837     0.001800     NO 
 RMS     Displacement     0.038358     0.001200     NO 
 Predicted change in Energy=-1.562293D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.761743   -2.927800    3.045635
      2          6           0       -2.303058   -3.755322    1.811448
      3          6           0       -1.125275   -3.140299    1.108002
      4          6           0       -1.058156   -2.248108    0.051201
      5          7           0        0.205902   -3.316915    1.521377
      6          6           0        1.022569   -2.545086    0.737298
      7          7           0        0.279547   -1.871721   -0.157698
      8          6           0       -4.378805   -0.065952    1.122622
      9          6           0       -5.086717    0.840809    0.090492
     10          6           0       -5.138755    0.220396   -1.332137
     11          6           0       -3.754387   -0.161767   -1.810210
     12          8           0       -2.910598    0.893314   -1.957591
     13          8           0       -3.375750   -1.348787   -1.997685
     14          6           0       -1.596354    3.967574    2.842687
     15          6           0       -1.487691    4.299676    1.327950
     16          6           0       -0.510750    3.415555    0.602748
     17          6           0       -0.676173    2.190351   -0.021635
     18          7           0        0.862245    3.689314    0.502724
     19          6           0        1.475788    2.653080   -0.154647
     20          7           0        0.565422    1.720515   -0.476563
     21          6           0        5.754184    0.226232    2.233724
     22          6           0        6.111447   -0.152102    0.780790
     23          6           0        4.891977   -0.284514   -0.090460
     24          6           0        3.547123   -0.076936    0.173730
     25          7           0        4.937018   -0.667806   -1.439941
     26          6           0        3.661589   -0.686832   -1.943081
     27          7           0        2.794659   -0.331447   -0.982949
     28          1           0       -3.633444   -3.400742    3.513263
     29          1           0       -3.039814   -1.911917    2.750088
     30          1           0       -1.969339   -2.860745    3.802581
     31          1           0       -3.129769   -3.826642    1.096210
     32          1           0       -2.067410   -4.783043    2.121531
     33          1           0       -1.864052   -1.888348   -0.570222
     34          1           0        0.510793   -3.929337    2.267945
     35          1           0        2.094263   -2.498789    0.835066
     36          1           0       -4.869382   -1.046925    1.183978
     37          1           0       -4.407324    0.388640    2.121892
     38          1           0       -3.325869   -0.229536    0.855566
     39          1           0       -6.116998    1.035567    0.416917
     40          1           0       -4.576803    1.811182    0.035862
     41          1           0       -5.756921   -0.683330   -1.337373
     42          1           0       -5.571399    0.945963   -2.032409
     43          1           0       -1.914840    2.928562    2.989992
     44          1           0       -2.332610    4.623399    3.322400
     45          1           0       -0.635418    4.105171    3.355567
     46          1           0       -2.471845    4.181257    0.860378
     47          1           0       -1.209402    5.355123    1.200141
     48          1           0       -1.593782    1.656140   -0.205015
     49          1           0        1.317028    4.532722    0.830007
     50          1           0        2.527171    2.619573   -0.386661
     51          1           0        5.222779    1.185235    2.278885
     52          1           0        5.126380   -0.541389    2.702423
     53          1           0        6.665688    0.325633    2.832580
     54          1           0        6.671477   -1.098912    0.777343
     55          1           0        6.784785    0.608336    0.359677
     56          1           0        3.081565    0.225497    1.096548
     57          1           0        5.776491   -0.894295   -1.960332
     58          1           0        3.411448   -0.946318   -2.959715
     59          8           0       -0.673901   -0.158812   -2.382476
     60          1           0       -1.025748   -1.031536   -2.668552
     61          1           0       -1.923956    0.572227   -2.208646
     62         29           0        0.789441   -0.199361   -1.200052
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1706400      0.0989814      0.0835921
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3247.1822855267 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20467 LenP2D=   77531.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.52D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001060    0.000376   -0.001141 Ang=  -0.18 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96868547     A.U. after   18 cycles
            NFock= 18  Conv=0.58D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20467 LenP2D=   77531.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000019623   -0.000075764   -0.000165479
      3        6           0.000404150   -0.000368130    0.000354957
      4        6          -0.000180715    0.000260967   -0.000195815
      5        7          -0.000390046    0.000087676   -0.000031205
      6        6           0.000178722    0.000399877    0.000187489
      7        7          -0.000193651   -0.000387173   -0.000606461
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000078498   -0.000196010    0.000700090
     10        6          -0.000487665   -0.000397445   -0.000600855
     11        6           0.000987217    0.001191940   -0.000564344
     12        8           0.002539579   -0.001717263    0.000094929
     13        8          -0.000245182   -0.000433639    0.000409041
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000071643   -0.000071829    0.000051979
     16        6          -0.000231373   -0.000055432    0.000060822
     17        6          -0.000115271    0.000195041    0.000148885
     18        7           0.000116321    0.000190664   -0.000139809
     19        6           0.000112796   -0.000115755   -0.000234501
     20        7          -0.000232423   -0.000245300    0.000014993
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000270864   -0.000408674    0.000166705
     23        6           0.000077078    0.000476659    0.000097017
     24        6          -0.000127788   -0.000823708    0.000294253
     25        7           0.000117918   -0.000098631    0.000094055
     26        6          -0.000098357    0.000168643   -0.000289503
     27        7           0.000072640    0.000502840   -0.000055969
     28        1           0.000022842    0.000025920   -0.000001295
     29        1           0.000000117    0.000020016   -0.000031356
     30        1           0.000028627   -0.000041303   -0.000000865
     31        1           0.000049653    0.000067034   -0.000006425
     32        1          -0.000093682   -0.000077706    0.000038938
     33        1          -0.000056847   -0.000006198   -0.000074544
     34        1           0.000072956   -0.000071813   -0.000032384
     35        1           0.000008768   -0.000006234    0.000014248
     36        1           0.000247003    0.000134505   -0.000230921
     37        1          -0.000076594   -0.000006282   -0.000050502
     38        1          -0.000428688    0.000132837    0.000201639
     39        1           0.000075965    0.000048437   -0.000000615
     40        1           0.000088645    0.000108353   -0.000102777
     41        1           0.000026638    0.000130417    0.000021624
     42        1           0.000103125   -0.000048635    0.000245733
     43        1           0.000020168    0.000186146   -0.000085277
     44        1           0.000107449   -0.000085727   -0.000036725
     45        1          -0.000155201    0.000001300   -0.000132287
     46        1           0.000026639   -0.000021981    0.000078980
     47        1           0.000024376    0.000069274    0.000055148
     48        1           0.000151995   -0.000083216   -0.000086428
     49        1           0.000026051   -0.000023875    0.000117238
     50        1           0.000018054    0.000005680    0.000062464
     51        1           0.000061250   -0.000179454   -0.000126538
     52        1           0.000052369    0.000020058    0.000112133
     53        1          -0.000056251   -0.000249761    0.000010050
     54        1           0.000046983    0.000095151    0.000049900
     55        1           0.000150013    0.000183665   -0.000119378
     56        1          -0.000048898    0.000249800   -0.000121429
     57        1           0.000014220    0.000021255   -0.000050282
     58        1           0.000005755   -0.000055721    0.000026231
     59        8          -0.000396140    0.000113206    0.000719379
     60        1           0.000324705    0.000184281   -0.000154228
     61        1          -0.002574206    0.000777821   -0.000367190
     62       29          -0.000055434   -0.000014870    0.000404850
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002574206 RMS     0.000380401

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002938351 RMS     0.000204487
 Search for a local minimum.
 Step number  27 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   25   26   27
 DE= -2.45D-04 DEPred=-1.56D-04 R= 1.57D+00
 TightC=F SS=  1.41D+00  RLast= 2.91D-01 DXNew= 2.7192D+00 8.7286D-01
 Trust test= 1.57D+00 RLast= 2.91D-01 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  1  1  0 -1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0  1  0
     Eigenvalues ---    0.00183   0.00238   0.00275   0.00304   0.00330
     Eigenvalues ---    0.00354   0.00410   0.00469   0.00780   0.00808
     Eigenvalues ---    0.01109   0.01492   0.01617   0.01639   0.01667
     Eigenvalues ---    0.01802   0.01813   0.02023   0.02188   0.02211
     Eigenvalues ---    0.02301   0.02318   0.02340   0.02360   0.02373
     Eigenvalues ---    0.02424   0.02463   0.02528   0.02539   0.02583
     Eigenvalues ---    0.02663   0.02710   0.02724   0.02730   0.02873
     Eigenvalues ---    0.03549   0.03812   0.03954   0.04002   0.04127
     Eigenvalues ---    0.04273   0.04619   0.04783   0.04973   0.05161
     Eigenvalues ---    0.05364   0.05416   0.05453   0.05471   0.05475
     Eigenvalues ---    0.05488   0.05525   0.05558   0.05588   0.05592
     Eigenvalues ---    0.05604   0.06330   0.07874   0.08556   0.08976
     Eigenvalues ---    0.09256   0.09433   0.09546   0.09675   0.10852
     Eigenvalues ---    0.11059   0.12250   0.12316   0.12607   0.12871
     Eigenvalues ---    0.12883   0.12982   0.13177   0.14199   0.14895
     Eigenvalues ---    0.15657   0.15900   0.15935   0.15978   0.15983
     Eigenvalues ---    0.15985   0.15996   0.15998   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16003   0.16005   0.16015
     Eigenvalues ---    0.16027   0.16031   0.16074   0.16105   0.16275
     Eigenvalues ---    0.16408   0.16604   0.17602   0.19460   0.19864
     Eigenvalues ---    0.21304   0.21938   0.22252   0.22404   0.22711
     Eigenvalues ---    0.22863   0.22937   0.22994   0.23327   0.23763
     Eigenvalues ---    0.24403   0.24643   0.24929   0.25055   0.25384
     Eigenvalues ---    0.27946   0.28756   0.29171   0.29397   0.29990
     Eigenvalues ---    0.30839   0.31701   0.32214   0.33049   0.33699
     Eigenvalues ---    0.35226   0.37085   0.37124   0.37200   0.37212
     Eigenvalues ---    0.37224   0.37228   0.37229   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37231   0.37231   0.37232   0.37233   0.37235
     Eigenvalues ---    0.37238   0.37249   0.37273   0.37286   0.37307
     Eigenvalues ---    0.37399   0.37517   0.37730   0.41956   0.43299
     Eigenvalues ---    0.43670   0.43826   0.46897   0.47071   0.47236
     Eigenvalues ---    0.47688   0.47693   0.47701   0.50452   0.50741
     Eigenvalues ---    0.51007   0.57046   0.58259   0.58595   0.59712
     Eigenvalues ---    0.59837   0.59978   0.72974   0.739261000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-3.15122581D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.44299    0.08449   -0.87771    0.34577    0.00447
 Iteration  1 RMS(Cart)=  0.02222476 RMS(Int)=  0.00019579
 Iteration  2 RMS(Cart)=  0.00036134 RMS(Int)=  0.00005489
 New curvilinear step failed, DQL= 1.07D-06 SP=-1.58D-02.
 ITry= 1 IFail=1 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02161057 RMS(Int)=  0.00018386
 Iteration  2 RMS(Cart)=  0.00033930 RMS(Int)=  0.00005273
 New curvilinear step failed, DQL= 8.50D-07 SP=-1.40D-02.
 ITry= 2 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02100651 RMS(Int)=  0.00017270
 Iteration  2 RMS(Cart)=  0.00031817 RMS(Int)=  0.00005066
 New curvilinear step failed, DQL= 6.68D-07 SP=-9.41D-03.
 ITry= 3 IFail=1 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02041318 RMS(Int)=  0.00016227
 Iteration  2 RMS(Cart)=  0.00029881 RMS(Int)=  0.00004868
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00004868
 ITry= 4 IFail=0 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041  -0.00002   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069  -0.00018   0.00001   0.00000   0.00000  -3.67069
    Z1        6.21175  -0.00016   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799  -0.00008   0.00001   0.00000   0.00000  -8.44799
    Y8        1.27808   0.00010   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00005   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345   0.00001   0.00001   0.00000   0.00000  -2.73345
   Y14        8.96351   0.00007  -0.00002   0.00000   0.00000   8.96351
   Z14        3.83787  -0.00002   0.00000   0.00000   0.00000   3.83787
   X21       10.66071   0.00006  -0.00002   0.00000   0.00000  10.66071
   Y21        0.91708  -0.00031   0.00001   0.00000   0.00000   0.91708
   Z21        4.16703   0.00027   0.00000   0.00000   0.00000   4.16703
    R1        2.93875   0.00019   0.00066   0.00005   0.00073   2.93948
    R2        2.07200  -0.00003   0.00014  -0.00015   0.00006   2.07206
    R3        2.06723   0.00003   0.00007   0.00027   0.00023   2.06747
    R4        2.07472   0.00001  -0.00001   0.00014   0.00008   2.07480
    R5        2.84105  -0.00003   0.00019  -0.00074  -0.00035   2.84070
    R6        2.07018  -0.00004  -0.00017  -0.00013  -0.00026   2.06992
    R7        2.07689   0.00007  -0.00008   0.00024   0.00009   2.07698
    R8        2.61666   0.00032   0.00029   0.00037   0.00053   2.61719
    R9        2.65512  -0.00024  -0.00013  -0.00034  -0.00036   2.65476
   R10        2.65556   0.00004  -0.00017   0.00003  -0.00018   2.65538
   R11        2.03973   0.00009   0.00016   0.00045   0.00048   2.04021
   R12        2.58930   0.00009  -0.00016   0.00002  -0.00014   2.58916
   R13        1.91356   0.00003  -0.00002   0.00008   0.00004   1.91360
   R14        2.53992   0.00006   0.00022   0.00032   0.00043   2.54035
   R15        2.03550   0.00001  -0.00002   0.00004   0.00001   2.03551
   R16        3.84655  -0.00020  -0.00213  -0.00196  -0.00353   3.84302
   R17        2.92062  -0.00025  -0.00059   0.00031  -0.00030   2.92031
   R18        2.07589  -0.00028  -0.00037  -0.00031  -0.00062   2.07528
   R19        2.07527  -0.00004   0.00019  -0.00026   0.00005   2.07532
   R20        2.07591  -0.00048  -0.00110  -0.00011  -0.00122   2.07469
   R21        2.93455   0.00046   0.00200   0.00061   0.00240   2.93695
   R22        2.07523  -0.00006  -0.00028   0.00011  -0.00020   2.07502
   R23        2.07407   0.00015   0.00018   0.00031   0.00039   2.07446
   R24        2.86035   0.00023  -0.00018   0.00072   0.00026   2.86061
   R25        2.06912  -0.00012  -0.00057  -0.00015  -0.00068   2.06845
   R26        2.07355  -0.00025  -0.00057  -0.00040  -0.00085   2.07270
   R27        2.56815  -0.00066   0.00071  -0.00102   0.00009   2.56824
   R28        2.38100   0.00021   0.00001  -0.00020  -0.00012   2.38088
   R29        2.01731  -0.00294  -0.01363  -0.00430  -0.01663   2.00068
   R30        4.65702  -0.00017   0.06315   0.01358   0.07256   4.72959
   R31        2.93761  -0.00023  -0.00010  -0.00007  -0.00011   2.93751
   R32        2.07240  -0.00020  -0.00026  -0.00016  -0.00035   2.07205
   R33        2.07208  -0.00014  -0.00014  -0.00020  -0.00034   2.07174
   R34        2.07472  -0.00020  -0.00034  -0.00018  -0.00046   2.07426
   R35        2.84214  -0.00006   0.00066  -0.00075   0.00016   2.84230
   R36        2.07113  -0.00006  -0.00005  -0.00006  -0.00009   2.07104
   R37        2.07676   0.00006  -0.00009   0.00017   0.00003   2.07679
   R38        2.61735   0.00002   0.00041  -0.00018   0.00031   2.61766
   R39        2.65240   0.00017  -0.00015   0.00034   0.00009   2.65249
   R40        2.65186   0.00003  -0.00017  -0.00015  -0.00025   2.65161
   R41        2.03619  -0.00009  -0.00034  -0.00011  -0.00042   2.03577
   R42        2.59268   0.00009   0.00012   0.00014   0.00021   2.59290
   R43        1.91346   0.00002  -0.00001   0.00006   0.00004   1.91350
   R44        2.53679   0.00004  -0.00012   0.00026   0.00007   2.53686
   R45        2.03561   0.00001   0.00011  -0.00004   0.00008   2.03569
   R46        3.90014  -0.00014   0.00076  -0.00054   0.00041   3.90055
   R47        2.91642  -0.00028   0.00186  -0.00224   0.00027   2.91669
   R48        2.07364  -0.00017  -0.00045  -0.00012  -0.00052   2.07312
   R49        2.07273   0.00001  -0.00039   0.00041  -0.00013   2.07260
   R50        2.06953  -0.00007  -0.00025   0.00014  -0.00013   2.06940
   R51        2.84322  -0.00019   0.00013  -0.00036  -0.00016   2.84305
   R52        2.07878  -0.00006  -0.00005  -0.00006  -0.00010   2.07868
   R53        2.07783   0.00026  -0.00023   0.00074   0.00029   2.07812
   R54        2.61952   0.00005   0.00033  -0.00005   0.00025   2.61977
   R55        2.65238   0.00005  -0.00013  -0.00004  -0.00016   2.65223
   R56        2.65161  -0.00010  -0.00061   0.00031  -0.00043   2.65117
   R57        2.03513   0.00003  -0.00011   0.00015  -0.00001   2.03512
   R58        2.59122   0.00008  -0.00011   0.00027   0.00009   2.59131
   R59        1.91490   0.00003   0.00009  -0.00002   0.00007   1.91497
   R60        2.53514   0.00006   0.00037  -0.00013   0.00028   2.53541
   R61        2.03832   0.00000  -0.00002   0.00001  -0.00001   2.03831
   R62        3.81962  -0.00011  -0.00050  -0.00061  -0.00096   3.81866
   R63        1.85856  -0.00026  -0.00110  -0.00006  -0.00117   1.85739
   R64        2.75620  -0.00034   0.02543   0.00362   0.02795   2.78415
   R65        3.55607  -0.00044  -0.00109  -0.00086  -0.00172   3.55436
    A1        1.92137   0.00005   0.00094  -0.00041   0.00063   1.92200
    A2        1.93341  -0.00002  -0.00043   0.00007  -0.00037   1.93304
    A3        1.94635  -0.00007   0.00015  -0.00011   0.00006   1.94641
    A4        1.88988   0.00000  -0.00022   0.00013  -0.00012   1.88976
    A5        1.88189   0.00001  -0.00062   0.00006  -0.00059   1.88130
    A6        1.88916   0.00004   0.00015   0.00028   0.00037   1.88953
    A7        1.96570  -0.00035  -0.00145  -0.00152  -0.00258   1.96312
    A8        1.90732   0.00013   0.00033  -0.00004   0.00031   1.90763
    A9        1.91444   0.00003  -0.00009   0.00080   0.00050   1.91495
   A10        1.88845   0.00004  -0.00040  -0.00126  -0.00126   1.88719
   A11        1.92472   0.00021   0.00155   0.00165   0.00273   1.92744
   A12        1.85994  -0.00005   0.00012   0.00044   0.00042   1.86036
   A13        2.28984  -0.00022  -0.00118  -0.00134  -0.00216   2.28767
   A14        2.15693   0.00011   0.00105   0.00017   0.00117   2.15810
   A15        1.83342   0.00010  -0.00016   0.00073   0.00035   1.83377
   A16        1.90941  -0.00018   0.00016  -0.00062  -0.00028   1.90912
   A17        2.23695   0.00009  -0.00069   0.00026  -0.00051   2.23643
   A18        2.13634   0.00009   0.00073   0.00024   0.00088   2.13723
   A19        1.90236   0.00003   0.00005  -0.00033  -0.00019   1.90217
   A20        2.18732   0.00005   0.00024   0.00059   0.00065   2.18797
   A21        2.19335  -0.00007  -0.00022  -0.00027  -0.00041   2.19294
   A22        1.91109  -0.00004   0.00015   0.00009   0.00020   1.91129
   A23        2.17157   0.00000   0.00012  -0.00023  -0.00003   2.17154
   A24        2.20053   0.00003  -0.00026   0.00013  -0.00017   2.20036
   A25        1.86823   0.00008  -0.00026   0.00030  -0.00002   1.86820
   A26        2.13488   0.00010   0.00418  -0.00012   0.00404   2.13891
   A27        2.23207  -0.00023  -0.00326  -0.00207  -0.00468   2.22739
   A28        1.93550  -0.00008  -0.00025   0.00003  -0.00023   1.93527
   A29        1.93147  -0.00007  -0.00022  -0.00087  -0.00087   1.93060
   A30        1.94341   0.00014  -0.00025   0.00153   0.00083   1.94424
   A31        1.88308   0.00010   0.00067   0.00008   0.00072   1.88380
   A32        1.88457  -0.00007  -0.00020  -0.00082  -0.00072   1.88384
   A33        1.88361  -0.00002   0.00029   0.00001   0.00030   1.88391
   A34        1.97441   0.00020   0.00132   0.00066   0.00167   1.97609
   A35        1.91269  -0.00008  -0.00174   0.00138  -0.00072   1.91197
   A36        1.91682   0.00000  -0.00022   0.00048   0.00014   1.91696
   A37        1.88781  -0.00010   0.00008  -0.00067  -0.00036   1.88744
   A38        1.89990  -0.00004   0.00038  -0.00121  -0.00044   1.89946
   A39        1.86907   0.00002   0.00014  -0.00075  -0.00040   1.86867
   A40        1.93861   0.00024  -0.00255   0.00041  -0.00243   1.93617
   A41        1.93163  -0.00020  -0.00015  -0.00162  -0.00126   1.93037
   A42        1.91101  -0.00004  -0.00038  -0.00072  -0.00081   1.91020
   A43        1.88226   0.00002   0.00058   0.00002   0.00063   1.88290
   A44        1.90287  -0.00008   0.00111   0.00119   0.00200   1.90487
   A45        1.89665   0.00006   0.00151   0.00078   0.00203   1.89868
   A46        1.98898   0.00038  -0.00144   0.00067  -0.00094   1.98804
   A47        2.16483  -0.00050  -0.00066  -0.00102  -0.00144   2.16339
   A48        2.12785   0.00012   0.00203   0.00020   0.00221   2.13006
   A49        1.94533   0.00049   0.00421   0.00199   0.00556   1.95089
   A50        1.77806  -0.00078  -0.00537  -0.00197  -0.00689   1.77117
   A51        1.93220  -0.00003  -0.00068   0.00066  -0.00025   1.93195
   A52        1.92352   0.00002   0.00090  -0.00067   0.00045   1.92397
   A53        1.94683  -0.00006  -0.00102   0.00029  -0.00083   1.94601
   A54        1.88904   0.00000   0.00006  -0.00014  -0.00002   1.88902
   A55        1.88617   0.00006   0.00045   0.00005   0.00046   1.88664
   A56        1.88427   0.00001   0.00033  -0.00021   0.00022   1.88449
   A57        1.97106   0.00004   0.00078  -0.00008   0.00079   1.97185
   A58        1.90694  -0.00007  -0.00039  -0.00001  -0.00040   1.90654
   A59        1.91367  -0.00005  -0.00152   0.00102  -0.00084   1.91283
   A60        1.89026   0.00002   0.00127  -0.00079   0.00070   1.89096
   A61        1.92197   0.00001  -0.00025  -0.00018  -0.00039   1.92158
   A62        1.85619   0.00004   0.00011   0.00001   0.00012   1.85632
   A63        2.29135   0.00010   0.00097   0.00006   0.00105   2.29240
   A64        2.15929  -0.00009  -0.00052  -0.00003  -0.00055   2.15874
   A65        1.83096  -0.00001  -0.00043   0.00026  -0.00026   1.83070
   A66        1.91414   0.00002   0.00030  -0.00008   0.00024   1.91439
   A67        2.23573   0.00016   0.00075   0.00101   0.00146   2.23718
   A68        2.13212  -0.00018  -0.00116  -0.00074  -0.00168   2.13044
   A69        1.90105  -0.00003   0.00033  -0.00039   0.00006   1.90111
   A70        2.18802   0.00002  -0.00028   0.00022  -0.00013   2.18790
   A71        2.19336   0.00001  -0.00008   0.00032   0.00014   2.19350
   A72        1.91380  -0.00001  -0.00009   0.00011   0.00000   1.91380
   A73        2.16901  -0.00002   0.00030  -0.00032   0.00007   2.16908
   A74        2.20018   0.00003  -0.00023   0.00023  -0.00007   2.20010
   A75        1.86469   0.00003  -0.00004  -0.00003  -0.00007   1.86462
   A76        2.11897   0.00024  -0.00034   0.00157   0.00080   2.11976
   A77        2.28720  -0.00027  -0.00005  -0.00089  -0.00070   2.28651
   A78        1.94453  -0.00019   0.00082  -0.00154  -0.00026   1.94427
   A79        1.94253   0.00016   0.00078  -0.00003   0.00078   1.94331
   A80        1.92238  -0.00008   0.00000  -0.00058  -0.00042   1.92196
   A81        1.89321   0.00004  -0.00002   0.00053   0.00036   1.89357
   A82        1.87679   0.00018  -0.00014   0.00184   0.00112   1.87790
   A83        1.88204  -0.00011  -0.00154  -0.00009  -0.00160   1.88044
   A84        1.95963  -0.00011   0.00092  -0.00111   0.00006   1.95969
   A85        1.90901   0.00003   0.00066  -0.00052   0.00031   1.90932
   A86        1.91005  -0.00003   0.00009  -0.00076  -0.00040   1.90965
   A87        1.91247   0.00009  -0.00051   0.00117   0.00034   1.91281
   A88        1.91286   0.00005  -0.00083   0.00094  -0.00014   1.91272
   A89        1.85698  -0.00001  -0.00043   0.00036  -0.00019   1.85680
   A90        2.29535   0.00013  -0.00025   0.00073   0.00018   2.29553
   A91        2.15889  -0.00015  -0.00013  -0.00004  -0.00011   2.15878
   A92        1.82892   0.00002   0.00041  -0.00067  -0.00005   1.82887
   A93        1.91346  -0.00002  -0.00025   0.00045   0.00008   1.91354
   A94        2.24563   0.00010   0.00064  -0.00032   0.00043   2.24606
   A95        2.12407  -0.00008  -0.00042  -0.00012  -0.00049   2.12358
   A96        1.90364  -0.00002  -0.00043   0.00071   0.00005   1.90369
   A97        2.19122   0.00003   0.00052  -0.00039   0.00025   2.19146
   A98        2.18833  -0.00002  -0.00008  -0.00031  -0.00030   2.18803
   A99        1.91218  -0.00006   0.00021  -0.00045  -0.00012   1.91207
   A100       2.17109   0.00001  -0.00026   0.00038   0.00001   2.17110
   A101       2.19991   0.00005   0.00005   0.00007   0.00010   2.20001
   A102       1.86657   0.00008   0.00006  -0.00004   0.00004   1.86661
   A103       2.22521   0.00009   0.00106   0.00097   0.00167   2.22688
   A104       2.19141  -0.00017  -0.00113  -0.00093  -0.00172   2.18969
   A105       1.74448   0.00027   0.00448   0.00043   0.00470   1.74918
   A106       2.02845  -0.00017  -0.00195  -0.00004  -0.00182   2.02664
   A107       2.21730  -0.00006   0.00087   0.00260   0.00251   2.21981
   A108       1.95648  -0.00024  -0.01673  -0.00567  -0.02082   1.93566
   A109       2.89988   0.00014   0.00322  -0.00185   0.00155   2.90143
   A110       2.16225   0.00007  -0.00310   0.00129  -0.00227   2.15999
   A111       1.71107   0.00027   0.00039   0.00184   0.00169   1.71277
   A112       1.71598  -0.00018  -0.00002  -0.00110  -0.00079   1.71519
   A113       1.70199  -0.00012   0.00303  -0.00019   0.00290   1.70489
   A114       1.68687   0.00012  -0.00086   0.00062  -0.00040   1.68648
   A115       2.56874  -0.00015  -0.00107  -0.00201  -0.00246   2.56629
    D1        3.12065  -0.00004   0.00341  -0.00281   0.00144   3.12209
    D2        1.02128   0.00004   0.00462  -0.00021   0.00449   1.02576
    D3       -1.01184   0.00000   0.00433  -0.00117   0.00352  -1.00832
    D4        1.03089  -0.00005   0.00334  -0.00276   0.00142   1.03230
    D5       -1.06849   0.00003   0.00455  -0.00016   0.00447  -1.06402
    D6       -3.10160  -0.00001   0.00427  -0.00111   0.00350  -3.09810
    D7       -1.07446  -0.00005   0.00334  -0.00309   0.00116  -1.07330
    D8        3.10936   0.00004   0.00455  -0.00048   0.00421   3.11356
    D9        1.07624   0.00000   0.00427  -0.00144   0.00324   1.07948
   D10       -1.60498  -0.00001  -0.02594  -0.00562  -0.02985  -1.63483
   D11        1.44043  -0.00012  -0.03070  -0.01270  -0.03958   1.40085
   D12        0.50522  -0.00004  -0.02671  -0.00749  -0.03195   0.47328
   D13       -2.73255  -0.00014  -0.03147  -0.01457  -0.04168  -2.77423
   D14        2.53325   0.00004  -0.02595  -0.00678  -0.03068   2.50257
   D15       -0.70453  -0.00006  -0.03071  -0.01386  -0.04041  -0.74493
   D16        3.04031  -0.00012  -0.00745   0.00001  -0.00748   3.03283
   D17       -0.13472  -0.00006  -0.00159  -0.00404  -0.00441  -0.13913
   D18       -0.01834  -0.00004  -0.00340   0.00611   0.00085  -0.01750
   D19        3.08981   0.00003   0.00246   0.00206   0.00391   3.09372
   D20       -3.05933   0.00018   0.00650   0.00281   0.00851  -3.05082
   D21        0.09974   0.00011   0.00293   0.00393   0.00571   0.10545
   D22        0.00737   0.00008   0.00273  -0.00280   0.00078   0.00815
   D23       -3.11675   0.00001  -0.00084  -0.00168  -0.00202  -3.11877
   D24        0.02290  -0.00002   0.00287  -0.00729  -0.00219   0.02070
   D25       -2.81420   0.00017   0.00159  -0.00111   0.00087  -2.81332
   D26       -3.08757  -0.00008  -0.00254  -0.00352  -0.00502  -3.09258
   D27        0.35853   0.00011  -0.00382   0.00266  -0.00195   0.35658
   D28        0.00679  -0.00010  -0.00103  -0.00168  -0.00221   0.00459
   D29       -3.13231  -0.00007  -0.00257   0.00088  -0.00198  -3.13429
   D30        3.13083  -0.00002   0.00256  -0.00279   0.00062   3.13146
   D31       -0.00827   0.00001   0.00101  -0.00023   0.00085  -0.00742
   D32       -0.01797   0.00007  -0.00110   0.00542   0.00267  -0.01530
   D33        2.79679  -0.00006   0.00204  -0.00072   0.00147   2.79827
   D34        3.12108   0.00004   0.00048   0.00280   0.00244   3.12352
   D35       -0.34734  -0.00009   0.00362  -0.00333   0.00125  -0.34609
   D36        1.27517  -0.00010   0.00629  -0.00222   0.00471   1.27988
   D37        3.10278  -0.00003   0.00937  -0.00069   0.00883   3.11161
   D38       -0.53718  -0.00015   0.00835  -0.00259   0.00650  -0.53068
   D39       -1.49471   0.00006   0.00373   0.00477   0.00710  -1.48761
   D40        0.33290   0.00014   0.00682   0.00630   0.01122   0.34412
   D41        2.97613   0.00002   0.00579   0.00440   0.00888   2.98501
   D42       -1.00491   0.00015   0.00521   0.01806   0.01781  -0.98710
   D43        1.10312   0.00009   0.00496   0.01862   0.01796   1.12108
   D44       -3.13141   0.00007   0.00397   0.01881   0.01712  -3.11429
   D45       -3.09410   0.00012   0.00468   0.01851   0.01764  -3.07646
   D46       -0.98606   0.00006   0.00443   0.01908   0.01778  -0.96828
   D47        1.06259   0.00004   0.00344   0.01927   0.01695   1.07954
   D48        1.09404   0.00010   0.00463   0.01807   0.01730   1.11134
   D49       -3.08111   0.00004   0.00438   0.01863   0.01744  -3.06367
   D50       -1.03246   0.00002   0.00339   0.01882   0.01661  -1.01585
   D51       -0.95260  -0.00008   0.00196   0.00549   0.00584  -0.94676
   D52        1.13769  -0.00003   0.00091   0.00472   0.00421   1.14190
   D53       -3.05511  -0.00011   0.00245   0.00421   0.00542  -3.04969
   D54       -3.07469  -0.00003   0.00324   0.00379   0.00592  -3.06877
   D55       -0.98441   0.00001   0.00220   0.00302   0.00430  -0.98011
   D56        1.10598  -0.00006   0.00374   0.00251   0.00551   1.11149
   D57        1.18336   0.00003   0.00284   0.00568   0.00683   1.19019
   D58       -3.00954   0.00007   0.00180   0.00491   0.00521  -3.00433
   D59       -0.91915   0.00000   0.00334   0.00440   0.00642  -0.91273
   D60       -1.11199  -0.00017  -0.02006  -0.01439  -0.03015  -1.14214
   D61        1.97115  -0.00016  -0.02115  -0.01718  -0.03326   1.93789
   D62        3.05175  -0.00008  -0.01869  -0.01266  -0.02752   3.02423
   D63       -0.14831  -0.00007  -0.01979  -0.01545  -0.03063  -0.17893
   D64        0.99534  -0.00012  -0.02142  -0.01425  -0.03139   0.96395
   D65       -2.20472  -0.00010  -0.02251  -0.01704  -0.03450  -2.23922
   D66        3.05066   0.00006   0.00159   0.00170   0.00275   3.05341
   D67       -0.03386   0.00007   0.00275   0.00447   0.00593  -0.02793
   D68       -3.10618  -0.00013  -0.00412  -0.00228  -0.00562  -3.11180
   D69       -0.02753  -0.00011  -0.00542  -0.00527  -0.00909  -0.03662
   D70       -0.46359  -0.00005  -0.01916  -0.01591  -0.02998  -0.49356
   D71        0.35817   0.00001   0.01566   0.01214   0.02415   0.38232
   D72       -1.03295  -0.00002  -0.00388   0.00289  -0.00184  -1.03479
   D73        1.07194  -0.00001  -0.00203   0.00184  -0.00071   1.07122
   D74        3.09988  -0.00003  -0.00298   0.00243  -0.00127   3.09861
   D75       -3.12228  -0.00001  -0.00410   0.00308  -0.00194  -3.12422
   D76       -1.01739  -0.00001  -0.00226   0.00203  -0.00081  -1.01821
   D77        1.01055  -0.00003  -0.00320   0.00261  -0.00137   1.00918
   D78        1.06810   0.00000  -0.00446   0.00361  -0.00197   1.06613
   D79       -3.11020   0.00001  -0.00261   0.00256  -0.00085  -3.11104
   D80       -1.08225  -0.00001  -0.00356   0.00314  -0.00140  -1.08365
   D81        1.54888  -0.00002  -0.00434  -0.00030  -0.00454   1.54435
   D82       -1.52271  -0.00003  -0.00534  -0.00659  -0.00994  -1.53265
   D83       -0.56550   0.00002  -0.00523   0.00030  -0.00502  -0.57052
   D84        2.64610   0.00002  -0.00623  -0.00599  -0.01043   2.63567
   D85       -2.58856  -0.00004  -0.00595   0.00083  -0.00536  -2.59391
   D86        0.62303  -0.00005  -0.00694  -0.00546  -0.01076   0.61227
   D87       -3.06917  -0.00001  -0.00528   0.00305  -0.00316  -3.07232
   D88        0.12474   0.00002  -0.00284  -0.00107  -0.00360   0.12114
   D89        0.01219  -0.00001  -0.00444   0.00845   0.00147   0.01366
   D90       -3.07709   0.00001  -0.00200   0.00433   0.00104  -3.07606
   D91        3.08329   0.00003   0.00405  -0.00111   0.00328   3.08656
   D92       -0.09813   0.00006   0.00338   0.00272   0.00528  -0.09284
   D93       -0.00389   0.00002   0.00323  -0.00600  -0.00097  -0.00486
   D94        3.09788   0.00005   0.00255  -0.00217   0.00103   3.09892
   D95       -0.01618  -0.00001   0.00407  -0.00789  -0.00145  -0.01763
   D96        2.97482  -0.00002   0.00147  -0.00402  -0.00134   2.97348
   D97        3.07679  -0.00002   0.00186  -0.00400  -0.00093   3.07585
   D98       -0.21540  -0.00002  -0.00074  -0.00013  -0.00083  -0.21623
   D99       -0.00617  -0.00002  -0.00080   0.00129   0.00011  -0.00606
   D100       3.11526   0.00002  -0.00166   0.00258   0.00015   3.11541
   D101      -3.10779  -0.00006  -0.00012  -0.00255  -0.00190  -3.10969
   D102       0.01364  -0.00002  -0.00097  -0.00126  -0.00186   0.01178
   D103       0.01352   0.00002  -0.00196   0.00396   0.00080   0.01432
   D104      -2.95747  -0.00004   0.00102  -0.00073   0.00050  -2.95697
   D105      -3.10746  -0.00002  -0.00110   0.00265   0.00076  -3.10670
   D106       0.20474  -0.00008   0.00188  -0.00204   0.00045   0.20519
   D107      -0.96551   0.00010   0.01156  -0.00104   0.01084  -0.95466
   D108      -2.79780  -0.00017   0.00985  -0.00360   0.00734  -2.79045
   D109       0.86187  -0.00001   0.01000  -0.00157   0.00890   0.87078
   D110       1.98452   0.00014   0.00825   0.00406   0.01109   1.99561
   D111       0.15223  -0.00013   0.00653   0.00150   0.00759   0.15982
   D112      -2.47129   0.00003   0.00669   0.00352   0.00915  -2.46213
   D113      -1.04795   0.00001  -0.01376   0.00437  -0.01073  -1.05868
   D114       3.10826  -0.00005  -0.01421   0.00400  -0.01142   3.09685
   D115       1.08024  -0.00003  -0.01412   0.00429  -0.01114   1.06910
   D116       1.06758   0.00004  -0.01268   0.00396  -0.00990   1.05768
   D117      -1.05939  -0.00001  -0.01312   0.00359  -0.01059  -1.06998
   D118      -3.08741   0.00000  -0.01304   0.00388  -0.01032  -3.09773
   D119      -3.12913  -0.00005  -0.01410   0.00345  -0.01168  -3.14081
   D120       1.02708  -0.00010  -0.01455   0.00307  -0.01237   1.01471
   D121      -1.00094  -0.00008  -0.01446   0.00336  -0.01210  -1.01304
   D122       0.05089  -0.00011  -0.00650  -0.01035  -0.01372   0.03717
   D123      -3.09941  -0.00006  -0.00132  -0.00818  -0.00702  -3.10644
   D124       2.17589  -0.00009  -0.00538  -0.01094  -0.01304   2.16285
   D125      -0.97442  -0.00003  -0.00020  -0.00877  -0.00635  -0.98076
   D126      -2.07570  -0.00003  -0.00666  -0.00929  -0.01315  -2.08886
   D127       1.05718   0.00003  -0.00149  -0.00712  -0.00646   1.05072
   D128       3.13733  -0.00002   0.00302   0.00078   0.00359   3.14092
   D129      -0.01069   0.00013   0.00585   0.00464   0.00911  -0.00159
   D130       0.00323  -0.00006  -0.00142  -0.00109  -0.00217   0.00107
   D131       3.13840   0.00008   0.00142   0.00277   0.00335  -3.14144
   D132      -3.13804   0.00001  -0.00209  -0.00172  -0.00331  -3.14134
   D133       0.00341  -0.00003  -0.00500  -0.00130  -0.00591  -0.00250
   D134      -0.00319   0.00005   0.00192  -0.00003   0.00188  -0.00131
   D135       3.13825   0.00002  -0.00099   0.00039  -0.00072   3.13753
   D136      -0.00212   0.00005   0.00041   0.00183   0.00168  -0.00044
   D137       3.13932  -0.00001   0.00082  -0.00069   0.00031   3.13963
   D138      -3.13781  -0.00009  -0.00218  -0.00171  -0.00338  -3.14119
   D139       0.00363  -0.00014  -0.00177  -0.00423  -0.00475  -0.00112
   D140       0.00200  -0.00003  -0.00175   0.00120  -0.00091   0.00110
   D141       3.13940   0.00001  -0.00246   0.00174  -0.00123   3.13817
   D142      -3.13944   0.00001   0.00115   0.00078   0.00169  -3.13775
   D143      -0.00204   0.00005   0.00045   0.00132   0.00137  -0.00067
   D144       0.00005  -0.00001   0.00083  -0.00183  -0.00046  -0.00041
   D145      -3.14139   0.00004   0.00042   0.00063   0.00088  -3.14052
   D146      -3.13726  -0.00005   0.00154  -0.00239  -0.00013  -3.13739
   D147       0.00448   0.00001   0.00114   0.00007   0.00120   0.00568
   D148      -1.28182   0.00009  -0.00640   0.00426  -0.00336  -1.28518
   D149       0.91586   0.00020  -0.00872   0.00605  -0.00448   0.91137
   D150       2.92021   0.00012  -0.00598   0.00524  -0.00229   2.91792
   D151       1.85960   0.00002  -0.00592   0.00130  -0.00497   1.85463
   D152      -2.22591   0.00013  -0.00824   0.00308  -0.00609  -2.23201
   D153      -0.22156   0.00005  -0.00549   0.00227  -0.00390  -0.22546
   D154      -0.37188  -0.00001  -0.01127  -0.01006  -0.01801  -0.38988
   D155       2.07491   0.00002  -0.00737  -0.00600  -0.01141   2.06350
   D156       0.80668   0.00011   0.03420   0.02418   0.05135   0.85802
   D157      -1.53175   0.00011   0.03105   0.02118   0.04601  -1.48574
   D158      -0.59795  -0.00009  -0.01332  -0.00056  -0.01378  -0.61173
   D159      -2.79284  -0.00015  -0.00987  -0.00180  -0.01112  -2.80397
   D160       1.48195  -0.00001  -0.01364  -0.00079  -0.01421   1.46773
   D161       1.63277   0.00008  -0.00712   0.00329  -0.00496   1.62781
   D162      -0.56212   0.00002  -0.00366   0.00205  -0.00230  -0.56442
   D163      -2.57052   0.00016  -0.00744   0.00306  -0.00539  -2.57591
         Item               Value     Threshold  Converged?
 Maximum Force            0.002942     0.000450     NO 
 RMS     Force            0.000206     0.000300     YES
 Maximum Displacement     0.114535     0.001800     NO 
 RMS     Displacement     0.020326     0.001200     NO 
 Predicted change in Energy=-7.013164D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.749593   -2.940691    3.047289
      2          6           0       -2.313902   -3.752525    1.794013
      3          6           0       -1.131548   -3.141013    1.095582
      4          6           0       -1.060325   -2.251986    0.036021
      5          7           0        0.196454   -3.307489    1.522513
      6          6           0        1.015383   -2.532323    0.744232
      7          7           0        0.276923   -1.868476   -0.161922
      8          6           0       -4.376160   -0.084822    1.123404
      9          6           0       -5.075025    0.841584    0.102861
     10          6           0       -5.134645    0.241061   -1.329359
     11          6           0       -3.754137   -0.155095   -1.807647
     12          8           0       -2.906413    0.894208   -1.973032
     13          8           0       -3.383047   -1.347256   -1.976212
     14          6           0       -1.607952    3.958620    2.843170
     15          6           0       -1.494384    4.294075    1.329590
     16          6           0       -0.516323    3.411156    0.604254
     17          6           0       -0.678820    2.185536   -0.020446
     18          7           0        0.855184    3.690615    0.499074
     19          6           0        1.470732    2.656706   -0.160317
     20          7           0        0.563090    1.720250   -0.478763
     21          6           0        5.755556    0.242527    2.236310
     22          6           0        6.112788   -0.155490    0.788486
     23          6           0        4.894428   -0.285393   -0.084544
     24          6           0        3.549420   -0.075131    0.177424
     25          7           0        4.940132   -0.676222   -1.431752
     26          6           0        3.665274   -0.694593   -1.936493
     27          7           0        2.797959   -0.332621   -0.978969
     28          1           0       -3.624547   -3.408337    3.514240
     29          1           0       -3.014406   -1.915408    2.772285
     30          1           0       -1.950062   -2.899789    3.798646
     31          1           0       -3.145762   -3.794407    1.082636
     32          1           0       -2.094827   -4.790300    2.082154
     33          1           0       -1.863727   -1.897574   -0.592106
     34          1           0        0.498411   -3.913852    2.275220
     35          1           0        2.085553   -2.477094    0.853438
     36          1           0       -4.865424   -1.067344    1.159319
     37          1           0       -4.416290    0.349963    2.131082
     38          1           0       -3.320834   -0.241893    0.864648
     39          1           0       -6.103023    1.042166    0.432578
     40          1           0       -4.555906    1.807919    0.060574
     41          1           0       -5.765600   -0.653205   -1.346076
     42          1           0       -5.555096    0.982948   -2.019174
     43          1           0       -1.929684    2.920290    2.986820
     44          1           0       -2.343353    4.615083    3.322916
     45          1           0       -0.647783    4.092374    3.357980
     46          1           0       -2.477611    4.178730    0.859418
     47          1           0       -1.214063    5.349497    1.205974
     48          1           0       -1.593879    1.646854   -0.202178
     49          1           0        1.307808    4.535361    0.825958
     50          1           0        2.521445    2.627439   -0.396106
     51          1           0        5.243453    1.212129    2.270102
     52          1           0        5.110704   -0.508158    2.709115
     53          1           0        6.665845    0.327739    2.839064
     54          1           0        6.663932   -1.107411    0.796736
     55          1           0        6.794535    0.594021    0.360962
     56          1           0        3.083251    0.235537    1.097191
     57          1           0        5.779739   -0.905848   -1.950624
     58          1           0        3.415861   -0.957966   -2.952300
     59          8           0       -0.662317   -0.159555   -2.391630
     60          1           0       -1.003904   -1.032691   -2.686621
     61          1           0       -1.929132    0.573809   -2.224321
     62         29           0        0.793993   -0.199151   -1.201959
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1708056      0.0989898      0.0836224
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3247.6642169672 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20465 LenP2D=   77537.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.52D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000303    0.000321   -0.000089 Ang=  -0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96875932     A.U. after   18 cycles
            NFock= 18  Conv=0.48D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20465 LenP2D=   77537.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000032651    0.000013307    0.000016600
      3        6           0.000186610    0.000019705    0.000101989
      4        6          -0.000170749    0.000011580   -0.000124223
      5        7          -0.000297265    0.000165061    0.000138499
      6        6           0.000161486    0.000163670   -0.000101578
      7        7           0.000064786   -0.000414715   -0.000064621
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000055329   -0.000216396    0.000416300
     10        6          -0.000053989   -0.000085677   -0.000184673
     11        6           0.000338579    0.000438799   -0.000308803
     12        8           0.000415982   -0.000637275    0.000187049
     13        8          -0.000082080    0.000265951    0.000070269
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000029032   -0.000007930    0.000137823
     16        6          -0.000244434   -0.000022189   -0.000238099
     17        6           0.000004209    0.000134468    0.000321997
     18        7           0.000129687    0.000119037   -0.000044330
     19        6           0.000048877   -0.000143254   -0.000133205
     20        7           0.000050149   -0.000012775   -0.000016146
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000213531   -0.000127302    0.000143032
     23        6          -0.000085910    0.000062607    0.000328474
     24        6           0.000034664   -0.000398234    0.000161124
     25        7           0.000121731    0.000038756   -0.000077809
     26        6          -0.000119791    0.000225474   -0.000143816
     27        7           0.000187375    0.000350248   -0.000225168
     28        1           0.000038732    0.000009347   -0.000047560
     29        1           0.000016345    0.000029986   -0.000025403
     30        1           0.000022383   -0.000022029   -0.000001243
     31        1           0.000026052    0.000008175   -0.000008825
     32        1          -0.000003997   -0.000021810    0.000032807
     33        1           0.000014393   -0.000060223   -0.000075464
     34        1           0.000041399   -0.000054653   -0.000047560
     35        1           0.000013789   -0.000099778   -0.000019441
     36        1           0.000131622    0.000017259   -0.000082174
     37        1          -0.000048158   -0.000035156   -0.000072438
     38        1          -0.000052213    0.000004998    0.000092177
     39        1          -0.000005089    0.000041361   -0.000111787
     40        1           0.000047481    0.000098486   -0.000064623
     41        1          -0.000054600   -0.000018776    0.000040585
     42        1           0.000064183   -0.000026608    0.000097705
     43        1           0.000010819    0.000081565   -0.000006334
     44        1           0.000032932    0.000003211   -0.000037379
     45        1          -0.000056289   -0.000003187   -0.000001607
     46        1           0.000012658   -0.000036954    0.000011343
     47        1           0.000010638    0.000043878   -0.000013552
     48        1           0.000014859   -0.000026625   -0.000037958
     49        1           0.000011514   -0.000027776    0.000063156
     50        1           0.000012890    0.000005583    0.000093531
     51        1          -0.000021732   -0.000060524   -0.000102800
     52        1          -0.000028485   -0.000059386    0.000061240
     53        1           0.000009795   -0.000085354   -0.000014761
     54        1          -0.000012203    0.000037469    0.000052529
     55        1           0.000132988    0.000123398   -0.000046893
     56        1          -0.000010646    0.000161476   -0.000038800
     57        1          -0.000002867    0.000007659    0.000009277
     58        1          -0.000000959   -0.000064000    0.000032936
     59        8          -0.000437102    0.000405757    0.000268740
     60        1           0.000155605   -0.000105341   -0.000034237
     61        1          -0.000320914   -0.000246574   -0.000295573
     62       29          -0.000309646    0.000040319    0.000290140
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000637275 RMS     0.000147356

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000618654 RMS     0.000089307
 Search for a local minimum.
 Step number  28 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   25   26   27   28
 DE= -7.39D-05 DEPred=-7.01D-05 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 1.87D-01 DXNew= 2.7192D+00 5.6140D-01
 Trust test= 1.05D+00 RLast= 1.87D-01 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  1  1  1  0 -1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00179   0.00239   0.00277   0.00302   0.00317
     Eigenvalues ---    0.00343   0.00421   0.00471   0.00782   0.00811
     Eigenvalues ---    0.01127   0.01498   0.01625   0.01644   0.01680
     Eigenvalues ---    0.01800   0.01825   0.02023   0.02169   0.02213
     Eigenvalues ---    0.02294   0.02320   0.02335   0.02360   0.02378
     Eigenvalues ---    0.02430   0.02464   0.02526   0.02544   0.02585
     Eigenvalues ---    0.02684   0.02718   0.02729   0.02803   0.02924
     Eigenvalues ---    0.03534   0.03800   0.03944   0.04000   0.04120
     Eigenvalues ---    0.04288   0.04614   0.04761   0.04965   0.05207
     Eigenvalues ---    0.05369   0.05412   0.05453   0.05473   0.05478
     Eigenvalues ---    0.05488   0.05524   0.05561   0.05587   0.05590
     Eigenvalues ---    0.05604   0.06311   0.07962   0.08579   0.08954
     Eigenvalues ---    0.09245   0.09430   0.09541   0.09681   0.10862
     Eigenvalues ---    0.11049   0.12259   0.12330   0.12631   0.12862
     Eigenvalues ---    0.12908   0.13024   0.13195   0.14241   0.14887
     Eigenvalues ---    0.15691   0.15893   0.15909   0.15975   0.15983
     Eigenvalues ---    0.15987   0.15995   0.15998   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16003   0.16006   0.16015
     Eigenvalues ---    0.16029   0.16030   0.16075   0.16106   0.16308
     Eigenvalues ---    0.16409   0.16698   0.17838   0.19402   0.19772
     Eigenvalues ---    0.21232   0.21901   0.22220   0.22516   0.22719
     Eigenvalues ---    0.22841   0.22933   0.22971   0.23375   0.23732
     Eigenvalues ---    0.24379   0.24627   0.24937   0.25031   0.25328
     Eigenvalues ---    0.27871   0.28701   0.29159   0.29398   0.29995
     Eigenvalues ---    0.30944   0.31681   0.32191   0.33146   0.33693
     Eigenvalues ---    0.35219   0.37073   0.37136   0.37195   0.37210
     Eigenvalues ---    0.37220   0.37228   0.37229   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37231
     Eigenvalues ---    0.37231   0.37231   0.37232   0.37233   0.37235
     Eigenvalues ---    0.37238   0.37247   0.37274   0.37295   0.37313
     Eigenvalues ---    0.37451   0.37527   0.37697   0.40315   0.43174
     Eigenvalues ---    0.43629   0.43823   0.46894   0.47054   0.47232
     Eigenvalues ---    0.47688   0.47692   0.47700   0.50454   0.50754
     Eigenvalues ---    0.51015   0.57051   0.58251   0.58597   0.59737
     Eigenvalues ---    0.59829   0.59965   0.73086   0.736471000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-6.70844590D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.20423   -0.11807   -0.62809    0.62912   -0.08718
 Iteration  1 RMS(Cart)=  0.00847848 RMS(Int)=  0.00005177
 Iteration  2 RMS(Cart)=  0.00005159 RMS(Int)=  0.00002766
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00002766
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041   0.00010   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069  -0.00002   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175  -0.00009   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799   0.00005   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808  -0.00007   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00000   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345  -0.00003   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351   0.00015   0.00001   0.00000   0.00000   8.96351
   Z14        3.83787   0.00011   0.00000   0.00000   0.00000   3.83787
   X21       10.66071  -0.00008   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708  -0.00005   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703   0.00029   0.00000   0.00000   0.00000   4.16703
    R1        2.93948   0.00004   0.00033  -0.00010   0.00020   2.93968
    R2        2.07206  -0.00006   0.00001  -0.00014  -0.00013   2.07193
    R3        2.06747   0.00003  -0.00001   0.00012   0.00012   2.06759
    R4        2.07480   0.00001  -0.00003   0.00008   0.00006   2.07485
    R5        2.84070  -0.00001   0.00018  -0.00013   0.00004   2.84075
    R6        2.06992  -0.00001  -0.00003  -0.00001  -0.00004   2.06988
    R7        2.07698   0.00003   0.00006   0.00002   0.00008   2.07705
    R8        2.61719   0.00007   0.00026   0.00001   0.00028   2.61747
    R9        2.65476  -0.00011  -0.00029  -0.00014  -0.00043   2.65433
   R10        2.65538   0.00004   0.00004   0.00006   0.00011   2.65549
   R11        2.04021   0.00002   0.00002   0.00017   0.00019   2.04040
   R12        2.58916   0.00012   0.00002   0.00015   0.00017   2.58933
   R13        1.91360   0.00000   0.00002  -0.00001   0.00001   1.91361
   R14        2.54035  -0.00006   0.00012  -0.00002   0.00011   2.54046
   R15        2.03551   0.00001   0.00001   0.00001   0.00002   2.03553
   R16        3.84302   0.00006  -0.00073   0.00035  -0.00037   3.84265
   R17        2.92031  -0.00009  -0.00020  -0.00033  -0.00053   2.91978
   R18        2.07528  -0.00009  -0.00039   0.00003  -0.00035   2.07493
   R19        2.07532  -0.00008   0.00000  -0.00020  -0.00022   2.07509
   R20        2.07469  -0.00007  -0.00069   0.00038  -0.00029   2.07440
   R21        2.93695   0.00015   0.00083   0.00024   0.00109   2.93804
   R22        2.07502  -0.00001  -0.00010   0.00008  -0.00002   2.07501
   R23        2.07446   0.00012   0.00018   0.00023   0.00041   2.07487
   R24        2.86061  -0.00005   0.00011  -0.00020  -0.00008   2.86053
   R25        2.06845   0.00005  -0.00019   0.00011  -0.00008   2.06836
   R26        2.07270  -0.00011  -0.00032  -0.00012  -0.00044   2.07225
   R27        2.56824  -0.00054  -0.00090  -0.00096  -0.00187   2.56637
   R28        2.38088  -0.00025   0.00119  -0.00049   0.00075   2.38163
   R29        2.00068  -0.00062   0.00023  -0.00018   0.00002   2.00070
   R30        4.72959  -0.00006  -0.01171   0.00756  -0.00410   4.72548
   R31        2.93751  -0.00016  -0.00020  -0.00034  -0.00057   2.93694
   R32        2.07205  -0.00008  -0.00023  -0.00005  -0.00028   2.07177
   R33        2.07174  -0.00003  -0.00023   0.00010  -0.00011   2.07164
   R34        2.07426  -0.00005  -0.00025   0.00003  -0.00022   2.07405
   R35        2.84230  -0.00010   0.00002  -0.00044  -0.00043   2.84187
   R36        2.07104  -0.00001  -0.00008   0.00007  -0.00001   2.07103
   R37        2.07679   0.00005   0.00003   0.00007   0.00010   2.07689
   R38        2.61766  -0.00014   0.00004  -0.00027  -0.00024   2.61743
   R39        2.65249   0.00015   0.00010   0.00019   0.00029   2.65278
   R40        2.65161   0.00004   0.00003  -0.00005  -0.00002   2.65159
   R41        2.03577   0.00000  -0.00013   0.00010  -0.00003   2.03574
   R42        2.59290   0.00005   0.00000   0.00001   0.00001   2.59290
   R43        1.91350  -0.00001   0.00001  -0.00001   0.00000   1.91350
   R44        2.53686  -0.00002   0.00006  -0.00004   0.00003   2.53689
   R45        2.03569  -0.00001   0.00000  -0.00002  -0.00002   2.03567
   R46        3.90055  -0.00005  -0.00091  -0.00078  -0.00169   3.89885
   R47        2.91669  -0.00038  -0.00020  -0.00061  -0.00080   2.91589
   R48        2.07312  -0.00003  -0.00025   0.00002  -0.00023   2.07289
   R49        2.07260   0.00008  -0.00006   0.00026   0.00020   2.07280
   R50        2.06940  -0.00001  -0.00011   0.00006  -0.00005   2.06935
   R51        2.84305  -0.00018  -0.00023  -0.00030  -0.00052   2.84253
   R52        2.07868  -0.00003  -0.00007  -0.00003  -0.00009   2.07859
   R53        2.07812   0.00018   0.00023   0.00028   0.00051   2.07863
   R54        2.61977  -0.00007   0.00006  -0.00017  -0.00010   2.61966
   R55        2.65223   0.00007   0.00003   0.00010   0.00012   2.65235
   R56        2.65117   0.00003  -0.00021   0.00015  -0.00005   2.65112
   R57        2.03512   0.00005   0.00003   0.00008   0.00011   2.03523
   R58        2.59131   0.00006   0.00001   0.00014   0.00015   2.59147
   R59        1.91497  -0.00001   0.00004  -0.00004   0.00000   1.91497
   R60        2.53541  -0.00006   0.00012  -0.00016  -0.00004   2.53538
   R61        2.03831  -0.00001   0.00000  -0.00001  -0.00001   2.03830
   R62        3.81866   0.00001  -0.00057   0.00012  -0.00045   3.81821
   R63        1.85739  -0.00001  -0.00045   0.00073   0.00024   1.85763
   R64        2.78415  -0.00048  -0.00623   0.00019  -0.00608   2.77807
   R65        3.55436  -0.00009  -0.00027   0.00016  -0.00011   3.55424
    A1        1.92200  -0.00002   0.00027  -0.00019   0.00009   1.92210
    A2        1.93304  -0.00001  -0.00009  -0.00011  -0.00020   1.93285
    A3        1.94641  -0.00003  -0.00031   0.00005  -0.00026   1.94615
    A4        1.88976   0.00002   0.00000   0.00009   0.00008   1.88985
    A5        1.88130   0.00003   0.00000   0.00009   0.00009   1.88139
    A6        1.88953   0.00002   0.00014   0.00008   0.00021   1.88974
    A7        1.96312   0.00000  -0.00066   0.00040  -0.00025   1.96288
    A8        1.90763   0.00001   0.00009  -0.00013  -0.00004   1.90759
    A9        1.91495  -0.00001  -0.00008   0.00016   0.00006   1.91501
   A10        1.88719  -0.00003   0.00013  -0.00070  -0.00058   1.88661
   A11        1.92744   0.00003   0.00059   0.00026   0.00085   1.92829
   A12        1.86036   0.00001  -0.00003  -0.00003  -0.00006   1.86030
   A13        2.28767  -0.00005  -0.00071  -0.00015  -0.00085   2.28682
   A14        2.15810  -0.00001   0.00052   0.00007   0.00058   2.15868
   A15        1.83377   0.00006   0.00003   0.00021   0.00023   1.83400
   A16        1.90912  -0.00012  -0.00009  -0.00028  -0.00037   1.90876
   A17        2.23643   0.00009  -0.00005   0.00031   0.00026   2.23669
   A18        2.13723   0.00003   0.00013   0.00001   0.00015   2.13737
   A19        1.90217   0.00003   0.00011  -0.00003   0.00009   1.90226
   A20        2.18797   0.00002   0.00011   0.00017   0.00028   2.18825
   A21        2.19294  -0.00005  -0.00023  -0.00016  -0.00039   2.19255
   A22        1.91129  -0.00009  -0.00005  -0.00017  -0.00021   1.91108
   A23        2.17154   0.00001   0.00002  -0.00010  -0.00008   2.17145
   A24        2.20036   0.00008   0.00004   0.00026   0.00029   2.20065
   A25        1.86820   0.00012   0.00000   0.00022   0.00020   1.86841
   A26        2.13891  -0.00005   0.00055  -0.00010   0.00048   2.13939
   A27        2.22739  -0.00009  -0.00068  -0.00083  -0.00153   2.22586
   A28        1.93527   0.00001  -0.00039   0.00019  -0.00021   1.93506
   A29        1.93060  -0.00006   0.00003  -0.00047  -0.00043   1.93017
   A30        1.94424   0.00011   0.00031   0.00041   0.00072   1.94496
   A31        1.88380   0.00003   0.00036   0.00008   0.00045   1.88424
   A32        1.88384  -0.00008  -0.00028  -0.00036  -0.00066   1.88319
   A33        1.88391  -0.00002  -0.00002   0.00014   0.00013   1.88404
   A34        1.97609   0.00015   0.00066   0.00068   0.00140   1.97749
   A35        1.91197   0.00004  -0.00043   0.00093   0.00049   1.91245
   A36        1.91696  -0.00003   0.00030  -0.00010   0.00018   1.91714
   A37        1.88744  -0.00016  -0.00039  -0.00074  -0.00115   1.88629
   A38        1.89946  -0.00002   0.00005  -0.00037  -0.00034   1.89912
   A39        1.86867   0.00001  -0.00025  -0.00048  -0.00072   1.86795
   A40        1.93617   0.00014  -0.00059   0.00039  -0.00015   1.93603
   A41        1.93037  -0.00011  -0.00037  -0.00053  -0.00090   1.92946
   A42        1.91020  -0.00002  -0.00005  -0.00068  -0.00076   1.90944
   A43        1.88290   0.00000   0.00056  -0.00013   0.00041   1.88331
   A44        1.90487  -0.00005   0.00020   0.00046   0.00064   1.90551
   A45        1.89868   0.00004   0.00029   0.00052   0.00081   1.89949
   A46        1.98804   0.00025   0.00090   0.00044   0.00130   1.98934
   A47        2.16339  -0.00021  -0.00157  -0.00008  -0.00166   2.16173
   A48        2.13006  -0.00005   0.00061  -0.00043   0.00023   2.13029
   A49        1.95089   0.00021  -0.00002   0.00071   0.00069   1.95158
   A50        1.77117  -0.00010  -0.00154   0.00006  -0.00132   1.76985
   A51        1.93195   0.00003  -0.00022   0.00038   0.00017   1.93212
   A52        1.92397  -0.00006   0.00030  -0.00062  -0.00031   1.92366
   A53        1.94601   0.00004  -0.00029   0.00038   0.00010   1.94611
   A54        1.88902   0.00001  -0.00002   0.00000  -0.00004   1.88898
   A55        1.88664  -0.00002   0.00024  -0.00004   0.00020   1.88684
   A56        1.88449   0.00000   0.00001  -0.00011  -0.00012   1.88437
   A57        1.97185  -0.00003   0.00002  -0.00074  -0.00074   1.97112
   A58        1.90654  -0.00002  -0.00030   0.00013  -0.00016   1.90638
   A59        1.91283   0.00003  -0.00025   0.00058   0.00034   1.91317
   A60        1.89096   0.00000   0.00029  -0.00007   0.00022   1.89118
   A61        1.92158   0.00001   0.00014   0.00015   0.00029   1.92187
   A62        1.85632   0.00001   0.00012  -0.00002   0.00010   1.85641
   A63        2.29240  -0.00003   0.00029  -0.00026   0.00002   2.29242
   A64        2.15874   0.00001  -0.00023  -0.00004  -0.00027   2.15847
   A65        1.83070   0.00001  -0.00004   0.00013   0.00009   1.83079
   A66        1.91439   0.00002   0.00000  -0.00005  -0.00005   1.91434
   A67        2.23718   0.00003   0.00059   0.00014   0.00073   2.23792
   A68        2.13044  -0.00005  -0.00061  -0.00021  -0.00082   2.12962
   A69        1.90111  -0.00004   0.00005  -0.00012  -0.00007   1.90103
   A70        2.18790   0.00003  -0.00001   0.00003   0.00002   2.18792
   A71        2.19350   0.00001   0.00001   0.00009   0.00010   2.19360
   A72        1.91380  -0.00002  -0.00005  -0.00005  -0.00010   1.91371
   A73        2.16908  -0.00003  -0.00002  -0.00012  -0.00014   2.16894
   A74        2.20010   0.00005   0.00008   0.00018   0.00026   2.20036
   A75        1.86462   0.00003   0.00003   0.00014   0.00017   1.86479
   A76        2.11976   0.00012   0.00086   0.00056   0.00142   2.12118
   A77        2.28651  -0.00015  -0.00106  -0.00087  -0.00193   2.28458
   A78        1.94427  -0.00013  -0.00022  -0.00051  -0.00074   1.94353
   A79        1.94331   0.00003   0.00049  -0.00014   0.00034   1.94365
   A80        1.92196  -0.00005  -0.00036   0.00020  -0.00016   1.92180
   A81        1.89357   0.00005   0.00023  -0.00004   0.00020   1.89377
   A82        1.87790   0.00012   0.00068   0.00043   0.00112   1.87902
   A83        1.88044  -0.00001  -0.00082   0.00009  -0.00072   1.87972
   A84        1.95969  -0.00015  -0.00007  -0.00051  -0.00057   1.95912
   A85        1.90932   0.00002   0.00036  -0.00006   0.00030   1.90962
   A86        1.90965  -0.00001  -0.00043  -0.00005  -0.00049   1.90916
   A87        1.91281   0.00008   0.00053   0.00010   0.00062   1.91344
   A88        1.91272   0.00007  -0.00026   0.00044   0.00018   1.91290
   A89        1.85680  -0.00001  -0.00013   0.00011  -0.00002   1.85678
   A90        2.29553   0.00008   0.00010   0.00011   0.00023   2.29576
   A91        2.15878  -0.00010  -0.00026   0.00009  -0.00016   2.15862
   A92        1.82887   0.00002   0.00014  -0.00020  -0.00006   1.82881
   A93        1.91354  -0.00002  -0.00015   0.00017   0.00002   1.91356
   A94        2.24606   0.00003   0.00043  -0.00020   0.00022   2.24628
   A95        2.12358  -0.00001  -0.00026   0.00003  -0.00024   2.12334
   A96        1.90369  -0.00002  -0.00008   0.00016   0.00008   1.90377
   A97        2.19146   0.00000   0.00017  -0.00022  -0.00004   2.19142
   A98        2.18803   0.00002  -0.00009   0.00006  -0.00004   2.18800
   A99        1.91207  -0.00004  -0.00009  -0.00011  -0.00020   1.91187
   A100       2.17110   0.00001  -0.00003   0.00012   0.00008   2.17118
   A101       2.20001   0.00003   0.00012   0.00000   0.00012   2.20013
   A102       1.86661   0.00006   0.00018  -0.00001   0.00017   1.86678
   A103       2.22688   0.00002   0.00000   0.00029   0.00029   2.22717
   A104       2.18969  -0.00008  -0.00018  -0.00028  -0.00045   2.18924
   A105       1.74918   0.00008  -0.00134   0.00088  -0.00057   1.74861
   A106       2.02664  -0.00003   0.00125  -0.00002   0.00122   2.02786
   A107       2.21981  -0.00003   0.00114   0.00105   0.00230   2.22212
   A108       1.93566  -0.00024   0.00311  -0.00302  -0.00010   1.93556
   A109       2.90143   0.00011  -0.00280  -0.00019  -0.00289   2.89853
   A110       2.15999   0.00008   0.00202   0.00143   0.00350   2.16349
   A111       1.71277   0.00012   0.00103   0.00044   0.00143   1.71420
   A112       1.71519  -0.00003  -0.00072   0.00000  -0.00072   1.71446
   A113       1.70489  -0.00013  -0.00036  -0.00122  -0.00160   1.70329
   A114       1.68648   0.00010  -0.00037   0.00072   0.00033   1.68681
   A115       2.56629  -0.00011  -0.00068  -0.00073  -0.00137   2.56492
    D1        3.12209  -0.00003   0.00008  -0.00237  -0.00229   3.11980
    D2        1.02576   0.00001   0.00029  -0.00166  -0.00138   1.02439
    D3       -1.00832   0.00000   0.00032  -0.00164  -0.00132  -1.00964
    D4        1.03230  -0.00003  -0.00004  -0.00229  -0.00233   1.02998
    D5       -1.06402   0.00000   0.00016  -0.00158  -0.00142  -1.06544
    D6       -3.09810  -0.00001   0.00020  -0.00156  -0.00136  -3.09946
    D7       -1.07330  -0.00003   0.00005  -0.00235  -0.00228  -1.07558
    D8        3.11356   0.00001   0.00026  -0.00164  -0.00138   3.11219
    D9        1.07948   0.00000   0.00029  -0.00162  -0.00132   1.07817
   D10       -1.63483   0.00002   0.00264  -0.00315  -0.00053  -1.63535
   D11        1.40085   0.00001   0.00017  -0.00127  -0.00111   1.39974
   D12        0.47328   0.00000   0.00242  -0.00353  -0.00112   0.47216
   D13       -2.77423   0.00000  -0.00004  -0.00166  -0.00170  -2.77592
   D14        2.50257   0.00001   0.00278  -0.00383  -0.00105   2.50152
   D15       -0.74493   0.00001   0.00031  -0.00195  -0.00164  -0.74657
   D16        3.03283  -0.00007  -0.00192  -0.00044  -0.00233   3.03050
   D17       -0.13913   0.00000  -0.00187   0.00102  -0.00084  -0.13997
   D18       -0.01750  -0.00007   0.00018  -0.00206  -0.00186  -0.01936
   D19        3.09372   0.00001   0.00023  -0.00060  -0.00037   3.09335
   D20       -3.05082   0.00002   0.00152  -0.00047   0.00104  -3.04978
   D21        0.10545   0.00005   0.00183   0.00087   0.00270   0.10815
   D22        0.00815   0.00001  -0.00045   0.00098   0.00052   0.00867
   D23       -3.11877   0.00005  -0.00014   0.00232   0.00218  -3.11659
   D24        0.02070   0.00010   0.00016   0.00241   0.00255   0.02325
   D25       -2.81332   0.00021   0.00070   0.00474   0.00542  -2.80790
   D26       -3.09258   0.00003   0.00011   0.00105   0.00116  -3.09142
   D27        0.35658   0.00014   0.00065   0.00338   0.00403   0.36061
   D28        0.00459   0.00005   0.00057   0.00050   0.00107   0.00566
   D29       -3.13429   0.00000   0.00006   0.00035   0.00043  -3.13386
   D30        3.13146   0.00002   0.00026  -0.00084  -0.00058   3.13088
   D31       -0.00742  -0.00003  -0.00024  -0.00099  -0.00123  -0.00865
   D32       -0.01530  -0.00009  -0.00045  -0.00176  -0.00220  -0.01750
   D33        2.79827  -0.00020  -0.00074  -0.00407  -0.00477   2.79350
   D34        3.12352  -0.00004   0.00007  -0.00161  -0.00154   3.12198
   D35       -0.34609  -0.00015  -0.00022  -0.00391  -0.00411  -0.35021
   D36        1.27988   0.00002  -0.00185   0.00217   0.00033   1.28022
   D37        3.11161  -0.00003  -0.00091   0.00143   0.00053   3.11214
   D38       -0.53068  -0.00010  -0.00152   0.00083  -0.00065  -0.53133
   D39       -1.48761   0.00012  -0.00138   0.00478   0.00339  -1.48422
   D40        0.34412   0.00007  -0.00044   0.00404   0.00359   0.34770
   D41        2.98501  -0.00001  -0.00104   0.00343   0.00240   2.98742
   D42       -0.98710   0.00009   0.00753   0.00950   0.01704  -0.97006
   D43        1.12108   0.00002   0.00717   0.00967   0.01686   1.13794
   D44       -3.11429   0.00004   0.00680   0.00957   0.01638  -3.09791
   D45       -3.07646   0.00008   0.00732   0.00958   0.01690  -3.05955
   D46       -0.96828   0.00001   0.00696   0.00975   0.01672  -0.95156
   D47        1.07954   0.00003   0.00659   0.00966   0.01624   1.09577
   D48        1.11134   0.00007   0.00712   0.00944   0.01655   1.12789
   D49       -3.06367   0.00000   0.00676   0.00961   0.01637  -3.04730
   D50       -1.01585   0.00002   0.00639   0.00952   0.01589  -0.99997
   D51       -0.94676  -0.00001  -0.00013   0.00385   0.00371  -0.94305
   D52        1.14190   0.00001  -0.00005   0.00359   0.00354   1.14544
   D53       -3.04969  -0.00002   0.00004   0.00347   0.00350  -3.04619
   D54       -3.06877  -0.00005   0.00026   0.00275   0.00300  -3.06577
   D55       -0.98011  -0.00003   0.00033   0.00249   0.00283  -0.97728
   D56        1.11149  -0.00006   0.00042   0.00237   0.00279   1.11428
   D57        1.19019   0.00004   0.00073   0.00391   0.00464   1.19483
   D58       -3.00433   0.00006   0.00081   0.00366   0.00447  -2.99986
   D59       -0.91273   0.00003   0.00090   0.00354   0.00443  -0.90830
   D60       -1.14214  -0.00005  -0.00732  -0.00425  -0.01157  -1.15370
   D61        1.93789  -0.00009  -0.00847  -0.00540  -0.01384   1.92404
   D62        3.02423   0.00000  -0.00687  -0.00375  -0.01063   3.01360
   D63       -0.17893  -0.00004  -0.00802  -0.00490  -0.01291  -0.19184
   D64        0.96395  -0.00002  -0.00764  -0.00455  -0.01219   0.95176
   D65       -2.23922  -0.00006  -0.00879  -0.00570  -0.01447  -2.25368
   D66        3.05341  -0.00008  -0.00017   0.00059   0.00045   3.05386
   D67       -0.02793  -0.00003   0.00103   0.00171   0.00276  -0.02518
   D68       -3.11180   0.00002   0.00083   0.00119   0.00203  -3.10977
   D69       -0.03662  -0.00001  -0.00041  -0.00002  -0.00040  -0.03701
   D70       -0.49356  -0.00004  -0.00421  -0.01365  -0.01802  -0.51159
   D71        0.38232  -0.00003   0.00200  -0.00026   0.00167   0.38399
   D72       -1.03479  -0.00001  -0.00419   0.00316  -0.00103  -1.03582
   D73        1.07122  -0.00003  -0.00402   0.00268  -0.00135   1.06988
   D74        3.09861  -0.00002  -0.00419   0.00307  -0.00113   3.09748
   D75       -3.12422   0.00000  -0.00421   0.00332  -0.00089  -3.12511
   D76       -1.01821  -0.00003  -0.00404   0.00284  -0.00121  -1.01941
   D77        1.00918  -0.00001  -0.00422   0.00323  -0.00099   1.00819
   D78        1.06613   0.00002  -0.00424   0.00362  -0.00060   1.06552
   D79       -3.11104  -0.00001  -0.00407   0.00314  -0.00092  -3.11196
   D80       -1.08365   0.00001  -0.00424   0.00353  -0.00070  -1.08436
   D81        1.54435  -0.00006  -0.00170  -0.00433  -0.00603   1.53831
   D82       -1.53265  -0.00001  -0.00208  -0.00035  -0.00244  -1.53509
   D83       -0.57052  -0.00002  -0.00154  -0.00397  -0.00551  -0.57603
   D84        2.63567   0.00002  -0.00192   0.00000  -0.00192   2.63375
   D85       -2.59391  -0.00003  -0.00192  -0.00399  -0.00591  -2.59982
   D86        0.61227   0.00001  -0.00230  -0.00001  -0.00232   0.60996
   D87       -3.07232  -0.00004   0.00009  -0.00027  -0.00018  -3.07250
   D88        0.12114   0.00004   0.00034   0.00254   0.00289   0.12402
   D89        0.01366  -0.00008   0.00041  -0.00369  -0.00328   0.01038
   D90       -3.07606   0.00000   0.00066  -0.00088  -0.00022  -3.07628
   D91        3.08656   0.00002  -0.00012  -0.00028  -0.00040   3.08617
   D92       -0.09284   0.00002   0.00131  -0.00021   0.00109  -0.09175
   D93       -0.00486   0.00005  -0.00043   0.00282   0.00239  -0.00247
   D94        3.09892   0.00006   0.00100   0.00289   0.00388   3.10280
   D95       -0.01763   0.00008  -0.00025   0.00324   0.00300  -0.01463
   D96        2.97348   0.00008  -0.00138   0.00212   0.00073   2.97421
   D97        3.07585   0.00000  -0.00044   0.00065   0.00021   3.07606
   D98       -0.21623   0.00001  -0.00158  -0.00048  -0.00205  -0.21828
   D99       -0.00606  -0.00001   0.00029  -0.00090  -0.00061  -0.00668
   D100       3.11541   0.00000   0.00097  -0.00035   0.00062   3.11602
   D101      -3.10969  -0.00002  -0.00114  -0.00097  -0.00210  -3.11179
   D102       0.01178   0.00000  -0.00046  -0.00041  -0.00088   0.01090
   D103       0.01432  -0.00004  -0.00003  -0.00140  -0.00143   0.01289
   D104      -2.95697  -0.00008   0.00102  -0.00031   0.00070  -2.95628
   D105      -3.10670  -0.00005  -0.00072  -0.00196  -0.00268  -3.10938
   D106       0.20519  -0.00009   0.00033  -0.00087  -0.00055   0.20463
   D107      -0.95466  -0.00004   0.00049  -0.00044   0.00005  -0.95461
   D108      -2.79045  -0.00012  -0.00113  -0.00055  -0.00169  -2.79214
   D109       0.87078   0.00002  -0.00005   0.00050   0.00043   0.87120
   D110       1.99561  -0.00001  -0.00078  -0.00173  -0.00250   1.99311
   D111       0.15982  -0.00009  -0.00241  -0.00184  -0.00424   0.15558
   D112      -2.46213   0.00005  -0.00133  -0.00079  -0.00213  -2.46426
   D113      -1.05868   0.00002  -0.00766   0.00836   0.00070  -1.05797
   D114       3.09685   0.00001  -0.00854   0.00862   0.00008   3.09693
   D115       1.06910   0.00001  -0.00835   0.00855   0.00021   1.06931
   D116       1.05768   0.00002  -0.00719   0.00786   0.00068   1.05836
   D117      -1.06998   0.00000  -0.00807   0.00812   0.00005  -1.06993
   D118      -3.09773   0.00000  -0.00787   0.00805   0.00018  -3.09755
   D119      -3.14081   0.00000  -0.00813   0.00802  -0.00012  -3.14093
   D120       1.01471  -0.00002  -0.00901   0.00828  -0.00074   1.01397
   D121      -1.01304  -0.00002  -0.00882   0.00821  -0.00061  -1.01365
   D122       0.03717  -0.00003  -0.00714  -0.00668  -0.01382   0.02336
   D123      -3.10644  -0.00005  -0.00674  -0.00655  -0.01330  -3.11974
   D124       2.16285  -0.00005  -0.00635  -0.00703  -0.01338   2.14947
   D125      -0.98076  -0.00007  -0.00595  -0.00691  -0.01286  -0.99362
   D126      -2.08886   0.00003  -0.00635  -0.00658  -0.01293  -2.10179
   D127       1.05072   0.00002  -0.00595  -0.00646  -0.01242   1.03830
   D128       3.14092   0.00002   0.00035  -0.00035   0.00000   3.14092
   D129      -0.00159   0.00004   0.00293   0.00135   0.00428   0.00269
   D130       0.00107   0.00004   0.00002  -0.00046  -0.00045   0.00062
   D131      -3.14144   0.00006   0.00259   0.00124   0.00383  -3.13761
   D132      -3.14134  -0.00002  -0.00047   0.00074   0.00027  -3.14107
   D133      -0.00250   0.00001  -0.00090   0.00049  -0.00040  -0.00290
   D134      -0.00131  -0.00003  -0.00016   0.00083   0.00067  -0.00064
   D135       3.13753   0.00000  -0.00059   0.00059   0.00000   3.13753
   D136      -0.00044  -0.00003   0.00014  -0.00008   0.00006  -0.00038
   D137       3.13963  -0.00009   0.00049  -0.00156  -0.00107   3.13856
   D138      -3.14119  -0.00005  -0.00223  -0.00164  -0.00387   3.13813
   D139      -0.00112  -0.00011  -0.00188  -0.00312  -0.00499  -0.00611
   D140       0.00110   0.00001   0.00026  -0.00093  -0.00067   0.00042
   D141       3.13817   0.00006   0.00020   0.00096   0.00116   3.13934
   D142      -3.13775  -0.00002   0.00068  -0.00068   0.00000  -3.13775
   D143      -0.00067   0.00003   0.00062   0.00121   0.00184   0.00117
   D144      -0.00041   0.00001  -0.00024   0.00062   0.00038  -0.00003
   D145      -3.14052   0.00007  -0.00059   0.00206   0.00147  -3.13905
   D146      -3.13739  -0.00004  -0.00018  -0.00131  -0.00150  -3.13889
   D147       0.00568   0.00002  -0.00053   0.00013  -0.00040   0.00528
   D148      -1.28518   0.00013   0.00176   0.00391   0.00564  -1.27954
   D149       0.91137   0.00022   0.00404   0.00519   0.00924   0.92061
   D150       2.91792   0.00009   0.00206   0.00386   0.00593   2.92385
   D151       1.85463   0.00006   0.00217   0.00217   0.00432   1.85895
   D152      -2.23201   0.00014   0.00445   0.00345   0.00792  -2.22409
   D153      -0.22546   0.00002   0.00248   0.00212   0.00461  -0.22085
   D154      -0.38988   0.00006  -0.00296  -0.00068  -0.00384  -0.39372
   D155       2.06350   0.00007  -0.00159   0.00167  -0.00005   2.06345
   D156       0.85802   0.00008   0.00505   0.01397   0.01889   0.87691
   D157      -1.48574   0.00005   0.00358   0.01186   0.01535  -1.47039
   D158      -0.61173  -0.00001   0.00664   0.00080   0.00751  -0.60422
   D159      -2.80397  -0.00011   0.00481  -0.00087   0.00396  -2.80001
   D160       1.46773   0.00008   0.00678   0.00096   0.00778   1.47551
   D161       1.62781   0.00006   0.00735   0.00361   0.01100   1.63882
   D162      -0.56442  -0.00004   0.00552   0.00194   0.00745  -0.55697
   D163      -2.57591   0.00015   0.00749   0.00378   0.01127  -2.56464
         Item               Value     Threshold  Converged?
 Maximum Force            0.000622     0.000450     NO 
 RMS     Force            0.000088     0.000300     YES
 Maximum Displacement     0.055070     0.001800     NO 
 RMS     Displacement     0.008487     0.001200     NO 
 Predicted change in Energy=-1.616363D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.745814   -2.949901    3.041185
      2          6           0       -2.309393   -3.762111    1.788276
      3          6           0       -1.127504   -3.149720    1.089778
      4          6           0       -1.058134   -2.261346    0.029356
      5          7           0        0.200524   -3.313198    1.517036
      6          6           0        1.018145   -2.536532    0.738722
      7          7           0        0.278187   -1.873569   -0.166940
      8          6           0       -4.376118   -0.093103    1.121847
      9          6           0       -5.071422    0.843197    0.108354
     10          6           0       -5.131989    0.256151   -1.330025
     11          6           0       -3.752981   -0.144043   -1.809148
     12          8           0       -2.902162    0.901056   -1.977101
     13          8           0       -3.386032   -1.338459   -1.973737
     14          6           0       -1.612561    3.951088    2.847323
     15          6           0       -1.494398    4.293068    1.335865
     16          6           0       -0.517569    3.409811    0.609758
     17          6           0       -0.681230    2.184494   -0.014955
     18          7           0        0.854829    3.686679    0.507304
     19          6           0        1.469178    2.652863   -0.153356
     20          7           0        0.560052    1.718735   -0.474460
     21          6           0        5.755355    0.244840    2.233799
     22          6           0        6.111652   -0.157582    0.787413
     23          6           0        4.893105   -0.282524   -0.085604
     24          6           0        3.547751   -0.078423    0.179164
     25          7           0        4.938853   -0.661170   -1.436354
     26          6           0        3.663701   -0.677802   -1.940631
     27          7           0        2.796233   -0.327112   -0.979083
     28          1           0       -3.621756   -3.416604    3.507067
     29          1           0       -3.009186   -1.924295    2.765742
     30          1           0       -1.946966   -2.910036    3.793367
     31          1           0       -3.140903   -3.804258    1.076536
     32          1           0       -2.090396   -4.799849    2.076761
     33          1           0       -1.862115   -1.909217   -0.599486
     34          1           0        0.504009   -3.919621    2.269088
     35          1           0        2.088211   -2.479391    0.848076
     36          1           0       -4.857135   -1.080029    1.136438
     37          1           0       -4.431578    0.325606    2.135461
     38          1           0       -3.316776   -0.237754    0.873110
     39          1           0       -6.099417    1.043782    0.438051
     40          1           0       -4.550297    1.809044    0.074913
     41          1           0       -5.768451   -0.633950   -1.355239
     42          1           0       -5.546675    1.007306   -2.012895
     43          1           0       -1.939064    2.913674    2.985592
     44          1           0       -2.346217    4.608528    3.328272
     45          1           0       -0.653144    4.078605    3.364863
     46          1           0       -2.476915    4.182841    0.863001
     47          1           0       -1.210346    5.348136    1.217393
     48          1           0       -1.596549    1.646928   -0.198578
     49          1           0        1.308900    4.529244    0.837792
     50          1           0        2.520292    2.621742   -0.387057
     51          1           0        5.247748    1.216767    2.264495
     52          1           0        5.106692   -0.501821    2.708012
     53          1           0        6.665626    0.326266    2.837059
     54          1           0        6.658390   -1.111966    0.797604
     55          1           0        6.797405    0.588319    0.359285
     56          1           0        3.081439    0.225786    1.101082
     57          1           0        5.778720   -0.883775   -1.957859
     58          1           0        3.414153   -0.933583   -2.958337
     59          8           0       -0.664020   -0.159107   -2.389644
     60          1           0       -1.007983   -1.031797   -2.683616
     61          1           0       -1.926234    0.577306   -2.229389
     62         29           0        0.791891   -0.198861   -1.199586
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1707646      0.0990573      0.0836407
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3247.9526314962 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20469 LenP2D=   77551.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.52D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001179   -0.000071   -0.000194 Ang=  -0.14 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96878388     A.U. after   16 cycles
            NFock= 16  Conv=0.42D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20469 LenP2D=   77551.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000009901   -0.000005735    0.000016782
      3        6           0.000008954   -0.000049415   -0.000065097
      4        6          -0.000097862    0.000153759    0.000063550
      5        7          -0.000116905    0.000085125    0.000135427
      6        6          -0.000003598    0.000292162    0.000012705
      7        7           0.000189055   -0.000621374   -0.000199131
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000053105   -0.000037977    0.000079458
     10        6           0.000046915    0.000029233    0.000000764
     11        6           0.000059031   -0.000248778    0.000101800
     12        8           0.000159027   -0.000040207   -0.000094873
     13        8          -0.000010484    0.000403984   -0.000013418
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000027943    0.000012716    0.000082327
     16        6          -0.000006758   -0.000089295    0.000080724
     17        6          -0.000001138    0.000123398   -0.000173636
     18        7           0.000006200    0.000083401   -0.000163387
     19        6           0.000013225   -0.000073257   -0.000086438
     20        7           0.000155063   -0.000088581    0.000268543
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000007501    0.000024823    0.000008484
     23        6          -0.000097624   -0.000096350    0.000136000
     24        6           0.000001475   -0.000180367    0.000106654
     25        7           0.000081005    0.000079570   -0.000126460
     26        6          -0.000052206    0.000087808    0.000026360
     27        7           0.000171265    0.000291482   -0.000218413
     28        1           0.000010685   -0.000009100   -0.000029941
     29        1           0.000013588   -0.000005937    0.000002545
     30        1          -0.000000335    0.000000265   -0.000007699
     31        1          -0.000011040    0.000003263    0.000000755
     32        1           0.000037310    0.000012526    0.000016584
     33        1          -0.000047962    0.000078412   -0.000026030
     34        1           0.000000694   -0.000033589   -0.000025593
     35        1           0.000001603   -0.000068409   -0.000022830
     36        1           0.000029414   -0.000037243    0.000012639
     37        1          -0.000005105   -0.000011583   -0.000008913
     38        1           0.000067903   -0.000032116   -0.000016290
     39        1          -0.000018182   -0.000006173   -0.000067418
     40        1           0.000018013    0.000035231   -0.000012211
     41        1          -0.000031334   -0.000042373    0.000020095
     42        1           0.000011256    0.000000002    0.000000967
     43        1          -0.000005952   -0.000002237    0.000013852
     44        1          -0.000001978    0.000020705    0.000012565
     45        1           0.000010675   -0.000007715    0.000027521
     46        1           0.000011938   -0.000019538   -0.000011091
     47        1           0.000004635   -0.000006184   -0.000004964
     48        1          -0.000014967    0.000028535   -0.000057319
     49        1          -0.000003846   -0.000003715   -0.000012972
     50        1          -0.000003022    0.000002660    0.000037620
     51        1          -0.000014667    0.000018641   -0.000012628
     52        1          -0.000019840   -0.000021927    0.000008334
     53        1           0.000003938    0.000006005   -0.000002219
     54        1          -0.000024546   -0.000000975    0.000030620
     55        1           0.000016393    0.000000265   -0.000006036
     56        1           0.000008007    0.000045825   -0.000010097
     57        1          -0.000000714    0.000000748    0.000013973
     58        1          -0.000002357   -0.000028753    0.000013892
     59        8          -0.000382915    0.000172371    0.000034176
     60        1           0.000301901   -0.000023378    0.000018611
     61        1          -0.000038979   -0.000252315    0.000010437
     62       29          -0.000356422    0.000054415    0.000156694
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000621374 RMS     0.000102774

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000351088 RMS     0.000056332
 Search for a local minimum.
 Step number  29 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29
 DE= -2.46D-05 DEPred=-1.62D-05 R= 1.52D+00
 TightC=F SS=  1.41D+00  RLast= 8.29D-02 DXNew= 2.7192D+00 2.4862D-01
 Trust test= 1.52D+00 RLast= 8.29D-02 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00179   0.00236   0.00265   0.00278   0.00305
     Eigenvalues ---    0.00336   0.00419   0.00441   0.00782   0.00818
     Eigenvalues ---    0.01128   0.01504   0.01553   0.01639   0.01677
     Eigenvalues ---    0.01739   0.01842   0.02020   0.02190   0.02229
     Eigenvalues ---    0.02258   0.02320   0.02333   0.02353   0.02373
     Eigenvalues ---    0.02427   0.02492   0.02524   0.02543   0.02592
     Eigenvalues ---    0.02691   0.02724   0.02730   0.02897   0.03285
     Eigenvalues ---    0.03515   0.03794   0.03946   0.04020   0.04155
     Eigenvalues ---    0.04297   0.04596   0.04672   0.04888   0.05154
     Eigenvalues ---    0.05369   0.05414   0.05454   0.05466   0.05476
     Eigenvalues ---    0.05485   0.05520   0.05563   0.05588   0.05591
     Eigenvalues ---    0.05614   0.06311   0.07932   0.08554   0.08956
     Eigenvalues ---    0.09237   0.09422   0.09526   0.09660   0.10724
     Eigenvalues ---    0.10967   0.12123   0.12334   0.12631   0.12868
     Eigenvalues ---    0.12905   0.13016   0.13178   0.14285   0.14883
     Eigenvalues ---    0.15690   0.15903   0.15959   0.15969   0.15983
     Eigenvalues ---    0.15987   0.15994   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16003   0.16003   0.16008   0.16015
     Eigenvalues ---    0.16019   0.16034   0.16069   0.16108   0.16268
     Eigenvalues ---    0.16410   0.17027   0.17818   0.19556   0.19891
     Eigenvalues ---    0.21318   0.21865   0.22293   0.22497   0.22693
     Eigenvalues ---    0.22920   0.22962   0.22974   0.23407   0.23758
     Eigenvalues ---    0.24418   0.24643   0.24895   0.25131   0.25243
     Eigenvalues ---    0.28063   0.28758   0.29232   0.29446   0.30130
     Eigenvalues ---    0.30699   0.31714   0.32232   0.33088   0.33811
     Eigenvalues ---    0.35302   0.36850   0.37135   0.37187   0.37206
     Eigenvalues ---    0.37215   0.37227   0.37228   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37231
     Eigenvalues ---    0.37231   0.37232   0.37232   0.37233   0.37235
     Eigenvalues ---    0.37240   0.37262   0.37268   0.37276   0.37314
     Eigenvalues ---    0.37391   0.37490   0.37681   0.38547   0.43140
     Eigenvalues ---    0.43610   0.43832   0.46895   0.47062   0.47237
     Eigenvalues ---    0.47688   0.47692   0.47700   0.50456   0.50703
     Eigenvalues ---    0.51010   0.57056   0.58241   0.58599   0.59740
     Eigenvalues ---    0.59831   0.59963   0.72722   0.741261000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-3.65538190D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.16205    0.09637   -0.39153    0.02243    0.11068
 Iteration  1 RMS(Cart)=  0.00561789 RMS(Int)=  0.00002525
 Iteration  2 RMS(Cart)=  0.00002655 RMS(Int)=  0.00001904
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001904
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041  -0.00001   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069   0.00000   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175  -0.00003   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799   0.00013   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808  -0.00007   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00001   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345   0.00002   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351   0.00001   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787   0.00004   0.00000   0.00000   0.00000   3.83787
   X21       10.66071  -0.00004   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708   0.00006   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703   0.00006   0.00000   0.00000   0.00000   4.16703
    R1        2.93968  -0.00002   0.00015   0.00002   0.00014   2.93982
    R2        2.07193  -0.00002  -0.00006  -0.00003  -0.00009   2.07184
    R3        2.06759  -0.00001   0.00001  -0.00001   0.00002   2.06761
    R4        2.07485  -0.00001   0.00001   0.00000   0.00000   2.07486
    R5        2.84075  -0.00004   0.00006   0.00013   0.00019   2.84094
    R6        2.06988   0.00001   0.00000   0.00002   0.00002   2.06990
    R7        2.07705   0.00000   0.00010  -0.00008   0.00002   2.07708
    R8        2.61747   0.00004   0.00024   0.00003   0.00027   2.61774
    R9        2.65433  -0.00004  -0.00024  -0.00011  -0.00036   2.65397
   R10        2.65549   0.00009   0.00014   0.00022   0.00037   2.65586
   R11        2.04040   0.00007   0.00000   0.00025   0.00025   2.04065
   R12        2.58933   0.00006   0.00010   0.00011   0.00020   2.58953
   R13        1.91361   0.00000   0.00002  -0.00002   0.00000   1.91361
   R14        2.54046  -0.00010   0.00000  -0.00005  -0.00004   2.54041
   R15        2.03553   0.00000   0.00002  -0.00001   0.00001   2.03554
   R16        3.84265   0.00006   0.00012   0.00041   0.00054   3.84320
   R17        2.91978  -0.00002  -0.00023  -0.00020  -0.00046   2.91932
   R18        2.07493   0.00002  -0.00029   0.00015  -0.00013   2.07480
   R19        2.07509  -0.00001  -0.00011   0.00001  -0.00012   2.07497
   R20        2.07440   0.00008  -0.00035   0.00032   0.00000   2.07439
   R21        2.93804  -0.00003   0.00028   0.00016   0.00046   2.93850
   R22        2.07501   0.00000  -0.00001  -0.00002  -0.00003   2.07497
   R23        2.07487   0.00004   0.00019   0.00011   0.00030   2.07517
   R24        2.86053  -0.00005  -0.00001  -0.00025  -0.00023   2.86030
   R25        2.06836   0.00005  -0.00002   0.00009   0.00007   2.06843
   R26        2.07225   0.00000  -0.00017  -0.00006  -0.00023   2.07202
   R27        2.56637  -0.00006  -0.00048  -0.00056  -0.00105   2.56532
   R28        2.38163  -0.00035   0.00023  -0.00009   0.00016   2.38179
   R29        2.00070  -0.00019  -0.00257   0.00247  -0.00012   2.00058
   R30        4.72548  -0.00003  -0.00790   0.00250  -0.00536   4.72012
   R31        2.93694   0.00002  -0.00031   0.00012  -0.00021   2.93673
   R32        2.07177   0.00001  -0.00020   0.00007  -0.00012   2.07165
   R33        2.07164   0.00002  -0.00016   0.00015   0.00001   2.07164
   R34        2.07405   0.00002  -0.00018   0.00011  -0.00007   2.07398
   R35        2.84187   0.00004  -0.00022   0.00016  -0.00008   2.84179
   R36        2.07103   0.00000  -0.00004   0.00002  -0.00002   2.07101
   R37        2.07689   0.00000   0.00009  -0.00008   0.00001   2.07690
   R38        2.61743  -0.00006  -0.00009  -0.00008  -0.00017   2.61725
   R39        2.65278   0.00004   0.00019   0.00001   0.00020   2.65298
   R40        2.65159   0.00001   0.00003  -0.00004  -0.00001   2.65158
   R41        2.03574   0.00001  -0.00007   0.00007   0.00000   2.03574
   R42        2.59290   0.00003   0.00006  -0.00004   0.00002   2.59292
   R43        1.91350  -0.00001   0.00001  -0.00003  -0.00002   1.91348
   R44        2.53689  -0.00004   0.00003  -0.00010  -0.00006   2.53683
   R45        2.03567  -0.00001  -0.00002  -0.00003  -0.00004   2.03563
   R46        3.89885  -0.00004  -0.00049  -0.00116  -0.00166   3.89720
   R47        2.91589  -0.00008  -0.00078   0.00046  -0.00031   2.91558
   R48        2.07289   0.00002  -0.00014   0.00005  -0.00009   2.07280
   R49        2.07280   0.00003   0.00008   0.00005   0.00014   2.07294
   R50        2.06935   0.00000  -0.00003   0.00000  -0.00005   2.06931
   R51        2.84253  -0.00002  -0.00034   0.00008  -0.00024   2.84229
   R52        2.07859   0.00000  -0.00005  -0.00002  -0.00007   2.07852
   R53        2.07863   0.00001   0.00037  -0.00012   0.00026   2.07888
   R54        2.61966  -0.00003  -0.00003  -0.00001  -0.00003   2.61963
   R55        2.65235   0.00004   0.00008   0.00008   0.00016   2.65251
   R56        2.65112   0.00003   0.00000  -0.00002  -0.00001   2.65111
   R57        2.03523   0.00001   0.00007  -0.00001   0.00006   2.03529
   R58        2.59147   0.00001   0.00008  -0.00002   0.00007   2.59153
   R59        1.91497  -0.00001   0.00001  -0.00001   0.00000   1.91497
   R60        2.53538  -0.00005  -0.00003  -0.00005  -0.00007   2.53530
   R61        2.03830   0.00000   0.00000   0.00000  -0.00001   2.03829
   R62        3.81821   0.00007  -0.00009   0.00031   0.00023   3.81844
   R63        1.85763  -0.00017  -0.00020  -0.00027  -0.00048   1.85714
   R64        2.77807  -0.00027  -0.00324  -0.00166  -0.00491   2.77316
   R65        3.55424  -0.00013  -0.00027  -0.00061  -0.00087   3.55337
    A1        1.92210  -0.00003   0.00001  -0.00009  -0.00007   1.92202
    A2        1.93285   0.00000   0.00000  -0.00011  -0.00011   1.93274
    A3        1.94615   0.00000  -0.00026   0.00010  -0.00015   1.94600
    A4        1.88985   0.00001   0.00009   0.00002   0.00010   1.88995
    A5        1.88139   0.00002   0.00011   0.00005   0.00016   1.88156
    A6        1.88974   0.00000   0.00007   0.00003   0.00008   1.88983
    A7        1.96288  -0.00001  -0.00005   0.00037   0.00034   1.96322
    A8        1.90759   0.00001   0.00005   0.00001   0.00007   1.90766
    A9        1.91501  -0.00001  -0.00009  -0.00031  -0.00041   1.91460
   A10        1.88661   0.00001  -0.00009   0.00008  -0.00002   1.88659
   A11        1.92829  -0.00001   0.00027  -0.00026  -0.00001   1.92828
   A12        1.86030   0.00001  -0.00009   0.00011   0.00002   1.86032
   A13        2.28682   0.00011  -0.00017   0.00008  -0.00006   2.28676
   A14        2.15868  -0.00015   0.00001  -0.00009  -0.00008   2.15859
   A15        1.83400   0.00003   0.00009  -0.00002   0.00007   1.83407
   A16        1.90876  -0.00009  -0.00016   0.00002  -0.00014   1.90862
   A17        2.23669   0.00006   0.00021  -0.00004   0.00017   2.23686
   A18        2.13737   0.00003  -0.00008   0.00003  -0.00005   2.13732
   A19        1.90226   0.00002   0.00006   0.00009   0.00015   1.90240
   A20        2.18825  -0.00001   0.00010  -0.00004   0.00006   2.18832
   A21        2.19255  -0.00001  -0.00017  -0.00008  -0.00025   2.19230
   A22        1.91108  -0.00004  -0.00004  -0.00002  -0.00005   1.91103
   A23        2.17145   0.00000  -0.00007  -0.00006  -0.00014   2.17132
   A24        2.20065   0.00003   0.00010   0.00009   0.00018   2.20084
   A25        1.86841   0.00008   0.00007  -0.00003   0.00002   1.86843
   A26        2.13939  -0.00014  -0.00051  -0.00045  -0.00094   2.13845
   A27        2.22586   0.00002  -0.00025  -0.00077  -0.00105   2.22482
   A28        1.93506   0.00005  -0.00024   0.00033   0.00010   1.93515
   A29        1.93017   0.00000  -0.00003   0.00000  -0.00001   1.93016
   A30        1.94496  -0.00001   0.00045  -0.00032   0.00013   1.94509
   A31        1.88424  -0.00001   0.00022   0.00001   0.00024   1.88448
   A32        1.88319  -0.00003  -0.00034  -0.00019  -0.00055   1.88263
   A33        1.88404   0.00000  -0.00007   0.00017   0.00010   1.88414
   A34        1.97749   0.00000   0.00038  -0.00002   0.00041   1.97790
   A35        1.91245   0.00004   0.00024   0.00018   0.00040   1.91285
   A36        1.91714   0.00001   0.00032   0.00004   0.00035   1.91749
   A37        1.88629  -0.00006  -0.00062  -0.00036  -0.00099   1.88530
   A38        1.89912   0.00001  -0.00001   0.00008   0.00006   1.89918
   A39        1.86795   0.00000  -0.00036   0.00008  -0.00028   1.86766
   A40        1.93603   0.00007   0.00036  -0.00056  -0.00013   1.93590
   A41        1.92946  -0.00004  -0.00040  -0.00010  -0.00050   1.92896
   A42        1.90944   0.00000  -0.00001  -0.00016  -0.00021   1.90923
   A43        1.88331  -0.00001   0.00018   0.00008   0.00024   1.88355
   A44        1.90551  -0.00004   0.00003   0.00015   0.00016   1.90567
   A45        1.89949   0.00002  -0.00017   0.00062   0.00046   1.89996
   A46        1.98934   0.00004   0.00069   0.00010   0.00076   1.99010
   A47        2.16173   0.00000  -0.00056  -0.00033  -0.00087   2.16086
   A48        2.13029  -0.00003  -0.00015   0.00023   0.00011   2.13040
   A49        1.95158  -0.00003  -0.00027  -0.00032  -0.00056   1.95102
   A50        1.76985   0.00005  -0.00060  -0.00012  -0.00063   1.76921
   A51        1.93212   0.00001   0.00004   0.00004   0.00008   1.93220
   A52        1.92366   0.00000  -0.00010   0.00011   0.00001   1.92367
   A53        1.94611   0.00002   0.00009  -0.00001   0.00009   1.94619
   A54        1.88898  -0.00001  -0.00003  -0.00002  -0.00006   1.88892
   A55        1.88684  -0.00002   0.00014  -0.00012   0.00001   1.88685
   A56        1.88437  -0.00001  -0.00013  -0.00001  -0.00015   1.88422
   A57        1.97112   0.00005  -0.00013  -0.00026  -0.00040   1.97071
   A58        1.90638  -0.00001  -0.00023   0.00024   0.00002   1.90640
   A59        1.91317   0.00000   0.00021  -0.00010   0.00011   1.91328
   A60        1.89118  -0.00003  -0.00009   0.00021   0.00012   1.89130
   A61        1.92187  -0.00002   0.00019  -0.00009   0.00010   1.92197
   A62        1.85641   0.00001   0.00005   0.00003   0.00008   1.85649
   A63        2.29242  -0.00003  -0.00004   0.00013   0.00008   2.29250
   A64        2.15847   0.00005  -0.00003  -0.00009  -0.00012   2.15835
   A65        1.83079  -0.00001   0.00004  -0.00004   0.00001   1.83080
   A66        1.91434   0.00002   0.00001  -0.00009  -0.00009   1.91425
   A67        2.23792  -0.00002   0.00031   0.00024   0.00055   2.23847
   A68        2.12962   0.00000  -0.00033  -0.00009  -0.00042   2.12920
   A69        1.90103   0.00000  -0.00009   0.00011   0.00001   1.90105
   A70        2.18792   0.00000   0.00008  -0.00006   0.00002   2.18795
   A71        2.19360   0.00000   0.00005   0.00002   0.00006   2.19367
   A72        1.91371  -0.00001   0.00002  -0.00017  -0.00016   1.91355
   A73        2.16894  -0.00001  -0.00014   0.00005  -0.00008   2.16886
   A74        2.20036   0.00002   0.00014   0.00012   0.00026   2.20062
   A75        1.86479   0.00001   0.00001   0.00017   0.00018   1.86498
   A76        2.12118   0.00004   0.00072   0.00067   0.00140   2.12258
   A77        2.28458  -0.00003  -0.00063  -0.00066  -0.00129   2.28329
   A78        1.94353  -0.00001  -0.00051   0.00021  -0.00030   1.94323
   A79        1.94365  -0.00001   0.00026  -0.00005   0.00021   1.94386
   A80        1.92180   0.00000  -0.00028   0.00032   0.00005   1.92185
   A81        1.89377   0.00001   0.00020  -0.00015   0.00005   1.89381
   A82        1.87902   0.00001   0.00068  -0.00018   0.00052   1.87953
   A83        1.87972   0.00001  -0.00033  -0.00019  -0.00052   1.87920
   A84        1.95912  -0.00002  -0.00034   0.00022  -0.00010   1.95902
   A85        1.90962  -0.00002   0.00021   0.00004   0.00024   1.90987
   A86        1.90916   0.00001  -0.00047   0.00014  -0.00034   1.90882
   A87        1.91344   0.00001   0.00061  -0.00028   0.00032   1.91375
   A88        1.91290   0.00001   0.00004  -0.00012  -0.00009   1.91281
   A89        1.85678   0.00001  -0.00003   0.00000  -0.00003   1.85675
   A90        2.29576   0.00002   0.00026  -0.00004   0.00025   2.29601
   A91        2.15862  -0.00003  -0.00028  -0.00007  -0.00036   2.15826
   A92        1.82881   0.00002   0.00000   0.00011   0.00011   1.82892
   A93        1.91356  -0.00002  -0.00003  -0.00007  -0.00011   1.91345
   A94        2.24628   0.00000   0.00021   0.00002   0.00023   2.24651
   A95        2.12334   0.00001  -0.00017   0.00004  -0.00013   2.12321
   A96        1.90377  -0.00003   0.00002  -0.00016  -0.00013   1.90363
   A97        2.19142   0.00001  -0.00001   0.00004   0.00003   2.19144
   A98        2.18800   0.00003  -0.00002   0.00013   0.00011   2.18811
   A99        1.91187   0.00002  -0.00010   0.00011   0.00002   1.91188
   A100       2.17118  -0.00001   0.00002  -0.00005  -0.00004   2.17115
   A101       2.20013   0.00000   0.00008  -0.00006   0.00002   2.20015
   A102       1.86678   0.00002   0.00011   0.00001   0.00011   1.86689
   A103       2.22717   0.00000  -0.00003   0.00030   0.00027   2.22744
   A104       2.18924  -0.00002  -0.00008  -0.00031  -0.00039   2.18884
   A105       1.74861   0.00014  -0.00093   0.00040  -0.00056   1.74805
   A106       2.02786  -0.00026   0.00047  -0.00110  -0.00066   2.02720
   A107       2.22212   0.00008   0.00112   0.00127   0.00248   2.22460
   A108       1.93556  -0.00021   0.00127  -0.00198  -0.00075   1.93481
   A109       2.89853   0.00008  -0.00089  -0.00076  -0.00154   2.89699
   A110       2.16349   0.00008   0.00143   0.00161   0.00309   2.16658
   A111       1.71420   0.00015   0.00078   0.00144   0.00219   1.71638
   A112       1.71446  -0.00012  -0.00033  -0.00041  -0.00074   1.71372
   A113       1.70329  -0.00016  -0.00106  -0.00114  -0.00221   1.70109
   A114       1.68681   0.00013   0.00040   0.00048   0.00087   1.68768
   A115       2.56492  -0.00005  -0.00058  -0.00133  -0.00191   2.56301
    D1        3.11980   0.00001  -0.00146  -0.00029  -0.00175   3.11805
    D2        1.02439  -0.00001  -0.00135  -0.00063  -0.00199   1.02239
    D3       -1.00964  -0.00002  -0.00122  -0.00059  -0.00182  -1.01146
    D4        1.02998   0.00001  -0.00158  -0.00019  -0.00176   1.02822
    D5       -1.06544   0.00000  -0.00146  -0.00053  -0.00200  -1.06744
    D6       -3.09946  -0.00002  -0.00134  -0.00049  -0.00183  -3.10129
    D7       -1.07558   0.00001  -0.00148  -0.00022  -0.00169  -1.07727
    D8        3.11219   0.00000  -0.00137  -0.00056  -0.00193   3.11026
    D9        1.07817  -0.00002  -0.00125  -0.00052  -0.00176   1.07641
   D10       -1.63535   0.00000   0.00261  -0.00195   0.00065  -1.63470
   D11        1.39974  -0.00003   0.00188  -0.00235  -0.00048   1.39927
   D12        0.47216   0.00001   0.00259  -0.00165   0.00094   0.47310
   D13       -2.77592  -0.00002   0.00186  -0.00205  -0.00019  -2.77612
   D14        2.50152   0.00002   0.00258  -0.00162   0.00095   2.50246
   D15       -0.74657   0.00000   0.00184  -0.00202  -0.00018  -0.74675
   D16        3.03050   0.00001  -0.00013   0.00138   0.00127   3.03177
   D17       -0.13997   0.00002  -0.00089   0.00159   0.00070  -0.13927
   D18       -0.01936   0.00004   0.00050   0.00173   0.00225  -0.01712
   D19        3.09335   0.00006  -0.00026   0.00193   0.00168   3.09503
   D20       -3.04978   0.00000   0.00048  -0.00109  -0.00063  -3.05040
   D21        0.10815   0.00002   0.00113   0.00063   0.00175   0.10989
   D22        0.00867  -0.00001  -0.00011  -0.00139  -0.00151   0.00716
   D23       -3.11659   0.00000   0.00054   0.00032   0.00086  -3.11573
   D24        0.02325  -0.00005  -0.00071  -0.00146  -0.00218   0.02107
   D25       -2.80790   0.00006   0.00141   0.00249   0.00389  -2.80401
   D26       -3.09142  -0.00007  -0.00002  -0.00164  -0.00166  -3.09308
   D27        0.36061   0.00005   0.00211   0.00230   0.00441   0.36502
   D28        0.00566  -0.00002  -0.00033   0.00054   0.00020   0.00586
   D29       -3.13386   0.00000   0.00024   0.00112   0.00138  -3.13248
   D30        3.13088  -0.00004  -0.00098  -0.00119  -0.00218   3.12870
   D31       -0.00865  -0.00001  -0.00041  -0.00060  -0.00100  -0.00965
   D32       -0.01750   0.00005   0.00063   0.00055   0.00119  -0.01631
   D33        2.79350  -0.00011  -0.00172  -0.00356  -0.00523   2.78827
   D34        3.12198   0.00002   0.00004  -0.00005  -0.00001   3.12197
   D35       -0.35021  -0.00014  -0.00230  -0.00416  -0.00643  -0.35664
   D36        1.28022  -0.00006  -0.00150  -0.00246  -0.00395   1.27627
   D37        3.11214  -0.00012  -0.00179  -0.00230  -0.00407   3.10807
   D38       -0.53133  -0.00016  -0.00222  -0.00326  -0.00546  -0.53679
   D39       -1.48422   0.00009   0.00106   0.00217   0.00322  -1.48099
   D40        0.34770   0.00002   0.00077   0.00234   0.00310   0.35080
   D41        2.98742  -0.00002   0.00034   0.00137   0.00171   2.98913
   D42       -0.97006   0.00003   0.00730   0.00328   0.01060  -0.95946
   D43        1.13794  -0.00001   0.00692   0.00294   0.00988   1.14782
   D44       -3.09791   0.00002   0.00681   0.00316   0.00998  -3.08794
   D45       -3.05955   0.00002   0.00719   0.00305   0.01024  -3.04931
   D46       -0.95156  -0.00002   0.00682   0.00271   0.00953  -0.94203
   D47        1.09577   0.00000   0.00671   0.00293   0.00962   1.10540
   D48        1.12789   0.00002   0.00701   0.00305   0.01005   1.13794
   D49       -3.04730  -0.00002   0.00663   0.00271   0.00933  -3.03797
   D50       -0.99997   0.00000   0.00652   0.00293   0.00943  -0.99054
   D51       -0.94305  -0.00001   0.00032  -0.00070  -0.00040  -0.94345
   D52        1.14544   0.00000   0.00052  -0.00103  -0.00051   1.14493
   D53       -3.04619  -0.00001   0.00006  -0.00043  -0.00038  -3.04657
   D54       -3.06577  -0.00002   0.00021  -0.00066  -0.00046  -3.06623
   D55       -0.97728  -0.00001   0.00041  -0.00099  -0.00057  -0.97785
   D56        1.11428  -0.00002  -0.00005  -0.00039  -0.00044   1.11383
   D57        1.19483   0.00000   0.00098  -0.00060   0.00037   1.19521
   D58       -2.99986   0.00001   0.00118  -0.00093   0.00026  -2.99960
   D59       -0.90830   0.00001   0.00072  -0.00033   0.00039  -0.90791
   D60       -1.15370  -0.00003  -0.00228  -0.00543  -0.00771  -1.16141
   D61        1.92404  -0.00001  -0.00249  -0.00532  -0.00778   1.91627
   D62        3.01360  -0.00002  -0.00213  -0.00502  -0.00716   3.00644
   D63       -0.19184   0.00000  -0.00234  -0.00490  -0.00723  -0.19907
   D64        0.95176  -0.00002  -0.00206  -0.00589  -0.00794   0.94382
   D65       -2.25368   0.00001  -0.00226  -0.00577  -0.00801  -2.26169
   D66        3.05386  -0.00002   0.00012   0.00003   0.00016   3.05402
   D67       -0.02518  -0.00004   0.00035  -0.00006   0.00027  -0.02491
   D68       -3.10977  -0.00005   0.00025  -0.00058  -0.00038  -3.11015
   D69       -0.03701  -0.00002   0.00004  -0.00046  -0.00044  -0.03745
   D70       -0.51159   0.00011  -0.00450  -0.00407  -0.00870  -0.52029
   D71        0.38399   0.00004   0.00108   0.00350   0.00457   0.38857
   D72       -1.03582   0.00000  -0.00212  -0.00051  -0.00263  -1.03846
   D73        1.06988  -0.00001  -0.00248  -0.00025  -0.00273   1.06714
   D74        3.09748   0.00000  -0.00243  -0.00013  -0.00256   3.09492
   D75       -3.12511   0.00000  -0.00204  -0.00058  -0.00262  -3.12773
   D76       -1.01941  -0.00001  -0.00239  -0.00033  -0.00272  -1.02213
   D77        1.00819  -0.00001  -0.00234  -0.00021  -0.00255   1.00564
   D78        1.06552   0.00000  -0.00187  -0.00064  -0.00250   1.06302
   D79       -3.11196  -0.00001  -0.00222  -0.00038  -0.00260  -3.11456
   D80       -1.08436   0.00000  -0.00217  -0.00026  -0.00243  -1.08679
   D81        1.53831   0.00000  -0.00122  -0.00079  -0.00201   1.53631
   D82       -1.53509  -0.00003  -0.00061  -0.00083  -0.00144  -1.53653
   D83       -0.57603   0.00000  -0.00079  -0.00107  -0.00185  -0.57789
   D84        2.63375  -0.00003  -0.00018  -0.00111  -0.00129   2.63246
   D85       -2.59982   0.00002  -0.00090  -0.00118  -0.00208  -2.60190
   D86        0.60996  -0.00001  -0.00029  -0.00122  -0.00151   0.60845
   D87       -3.07250   0.00006   0.00096   0.00264   0.00360  -3.06890
   D88        0.12402   0.00003   0.00113   0.00149   0.00262   0.12665
   D89        0.01038   0.00009   0.00044   0.00267   0.00311   0.01348
   D90       -3.07628   0.00005   0.00060   0.00153   0.00213  -3.07415
   D91        3.08617  -0.00005  -0.00071  -0.00242  -0.00312   3.08304
   D92       -0.09175  -0.00001   0.00040  -0.00041  -0.00001  -0.09176
   D93       -0.00247  -0.00007  -0.00023  -0.00246  -0.00269  -0.00516
   D94        3.10280  -0.00003   0.00088  -0.00045   0.00043   3.10322
   D95       -0.01463  -0.00007  -0.00049  -0.00193  -0.00242  -0.01705
   D96        2.97421  -0.00001   0.00008  -0.00089  -0.00080   2.97341
   D97        3.07606  -0.00004  -0.00062  -0.00085  -0.00148   3.07459
   D98       -0.21828   0.00002  -0.00005   0.00019   0.00014  -0.21814
   D99       -0.00668   0.00003  -0.00007   0.00136   0.00129  -0.00538
   D100       3.11602   0.00003   0.00092   0.00134   0.00226   3.11828
   D101      -3.11179  -0.00001  -0.00118  -0.00065  -0.00184  -3.11363
   D102       0.01090  -0.00001  -0.00019  -0.00067  -0.00087   0.01003
   D103       0.01289   0.00003   0.00034   0.00033   0.00066   0.01356
   D104      -2.95628  -0.00005  -0.00048  -0.00102  -0.00151  -2.95778
   D105      -3.10938   0.00002  -0.00067   0.00035  -0.00032  -3.10970
   D106       0.20463  -0.00006  -0.00149  -0.00100  -0.00249   0.20214
   D107      -0.95461  -0.00004  -0.00165  -0.00125  -0.00290  -0.95752
   D108      -2.79214  -0.00013  -0.00228  -0.00272  -0.00501  -2.79715
   D109       0.87120  -0.00007  -0.00134  -0.00094  -0.00227   0.86893
   D110       1.99311   0.00005  -0.00082   0.00020  -0.00061   1.99249
   D111       0.15558  -0.00005  -0.00145  -0.00127  -0.00272   0.15287
   D112      -2.46426   0.00002  -0.00050   0.00051   0.00002  -2.46424
   D113      -1.05797   0.00000  -0.00117  -0.00003  -0.00119  -1.05916
   D114       3.09693   0.00001  -0.00186   0.00016  -0.00170   3.09523
   D115       1.06931   0.00001  -0.00168   0.00006  -0.00161   1.06770
   D116       1.05836  -0.00001  -0.00108  -0.00011  -0.00119   1.05716
   D117      -1.06993   0.00000  -0.00178   0.00008  -0.00170  -1.07163
   D118      -3.09755   0.00000  -0.00159  -0.00001  -0.00161  -3.09916
   D119      -3.14093   0.00000  -0.00151  -0.00016  -0.00167   3.14058
   D120       1.01397   0.00001  -0.00221   0.00003  -0.00218   1.01179
   D121      -1.01365   0.00001  -0.00202  -0.00007  -0.00209  -1.01574
   D122       0.02336   0.00002  -0.00310  -0.00617  -0.00928   0.01408
   D123      -3.11974   0.00000  -0.00364  -0.00719  -0.01084  -3.13058
   D124       2.14947  -0.00001  -0.00263  -0.00618  -0.00881   2.14066
   D125      -0.99362  -0.00003  -0.00317  -0.00720  -0.01037  -1.00400
   D126      -2.10179   0.00001  -0.00230  -0.00642  -0.00871  -2.11051
   D127       1.03830  -0.00001  -0.00284  -0.00744  -0.01028   1.02802
   D128       3.14092   0.00004  -0.00106   0.00048  -0.00058   3.14034
   D129       0.00269   0.00000   0.00135   0.00072   0.00207   0.00476
   D130       0.00062   0.00005  -0.00059   0.00136   0.00077   0.00139
   D131      -3.13761   0.00002   0.00182   0.00160   0.00342  -3.13419
   D132      -3.14107  -0.00005   0.00086  -0.00081   0.00006  -3.14101
   D133      -0.00290   0.00001   0.00065   0.00028   0.00093  -0.00197
   D134      -0.00064  -0.00006   0.00044  -0.00160  -0.00116  -0.00179
   D135       3.13753   0.00000   0.00023  -0.00051  -0.00028   3.13725
   D136      -0.00038  -0.00002   0.00053  -0.00064  -0.00010  -0.00049
   D137       3.13856  -0.00009  -0.00022  -0.00197  -0.00219   3.13637
   D138       3.13813   0.00001  -0.00168  -0.00085  -0.00253   3.13559
   D139      -0.00611  -0.00006  -0.00243  -0.00219  -0.00462  -0.01073
   D140       0.00042   0.00005  -0.00012   0.00127   0.00115   0.00157
   D141       3.13934   0.00006   0.00059   0.00146   0.00205   3.14139
   D142      -3.13775  -0.00001   0.00008   0.00019   0.00027  -3.13748
   D143       0.00117   0.00000   0.00080   0.00037   0.00117   0.00234
   D144      -0.00003  -0.00002  -0.00024  -0.00040  -0.00064  -0.00067
   D145      -3.13905   0.00005   0.00049   0.00090   0.00139  -3.13766
   D146      -3.13889  -0.00003  -0.00097  -0.00059  -0.00156  -3.14045
   D147       0.00528   0.00004  -0.00024   0.00071   0.00047   0.00575
   D148      -1.27954   0.00011   0.00257   0.00455   0.00710  -1.27244
   D149       0.92061   0.00019   0.00399   0.00631   0.01031   0.93092
   D150       2.92385   0.00014   0.00244   0.00414   0.00658   2.93042
   D151       1.85895   0.00003   0.00169   0.00298   0.00464   1.86359
   D152      -2.22409   0.00011   0.00310   0.00474   0.00786  -2.21623
   D153      -0.22085   0.00006   0.00155   0.00257   0.00413  -0.21673
   D154      -0.39372  -0.00001  -0.00172  -0.00360  -0.00542  -0.39914
   D155       2.06345   0.00002  -0.00061  -0.00237  -0.00303   2.06042
   D156       0.87691   0.00000   0.00539   0.00777   0.01307   0.88998
   D157      -1.47039   0.00016   0.00463   0.00777   0.01234  -1.45805
   D158      -0.60422   0.00000   0.00305   0.00202   0.00512  -0.59910
   D159      -2.80001  -0.00008   0.00154   0.00033   0.00186  -2.79815
   D160       1.47551   0.00004   0.00347   0.00291   0.00640   1.48191
   D161       1.63882   0.00000   0.00345   0.00280   0.00630   1.64511
   D162      -0.55697  -0.00009   0.00194   0.00110   0.00304  -0.55393
   D163      -2.56464   0.00004   0.00387   0.00369   0.00758  -2.55706
         Item               Value     Threshold  Converged?
 Maximum Force            0.000350     0.000450     YES
 RMS     Force            0.000056     0.000300     YES
 Maximum Displacement     0.044233     0.001800     NO 
 RMS     Displacement     0.005620     0.001200     NO 
 Predicted change in Energy=-1.113436D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.748304   -2.954145    3.037102
      2          6           0       -2.312267   -3.765278    1.783271
      3          6           0       -1.130131   -3.152961    1.084908
      4          6           0       -1.060625   -2.263153    0.025510
      5          7           0        0.197651   -3.317139    1.512030
      6          6           0        1.015898   -2.541082    0.733580
      7          7           0        0.276360   -1.877577   -0.171995
      8          6           0       -4.376183   -0.093546    1.121372
      9          6           0       -5.067987    0.846500    0.109324
     10          6           0       -5.128249    0.263391   -1.330932
     11          6           0       -3.749565   -0.138042   -1.809564
     12          8           0       -2.899116    0.905735   -1.983048
     13          8           0       -3.383016   -1.333374   -1.968951
     14          6           0       -1.609606    3.946199    2.852415
     15          6           0       -1.489799    4.293801    1.342485
     16          6           0       -0.515066    3.410379    0.613850
     17          6           0       -0.681293    2.186945   -0.013664
     18          7           0        0.858013    3.684623    0.512039
     19          6           0        1.470768    2.649438   -0.147981
     20          7           0        0.559658    1.717825   -0.470622
     21          6           0        5.755450    0.234967    2.234693
     22          6           0        6.110477   -0.166367    0.787869
     23          6           0        4.891711   -0.284624   -0.085550
     24          6           0        3.546202   -0.084649    0.181479
     25          7           0        4.937844   -0.648974   -1.440300
     26          6           0        3.662476   -0.662957   -1.944206
     27          7           0        2.794842   -0.322835   -0.979072
     28          1           0       -3.625432   -3.420018    3.501469
     29          1           0       -3.009579   -1.927666    2.762878
     30          1           0       -1.949895   -2.916887    3.789888
     31          1           0       -3.143895   -3.806630    1.071607
     32          1           0       -2.093673   -4.803290    2.071127
     33          1           0       -1.864745   -1.908920   -0.602201
     34          1           0        0.501125   -3.925078    2.262861
     35          1           0        2.086128   -2.485688    0.842289
     36          1           0       -4.852473   -1.082785    1.125311
     37          1           0       -4.441175    0.317836    2.137349
     38          1           0       -3.314387   -0.231936    0.879644
     39          1           0       -6.096257    1.048228    0.437401
     40          1           0       -4.545259    1.811763    0.079029
     41          1           0       -5.766411   -0.625462   -1.358637
     42          1           0       -5.540779    1.017257   -2.011922
     43          1           0       -1.941669    2.910071    2.986495
     44          1           0       -2.339648    4.605573    3.336218
     45          1           0       -0.649552    4.066472    3.370429
     46          1           0       -2.472375    4.188150    0.868720
     47          1           0       -1.202623    5.348492    1.228199
     48          1           0       -1.597601    1.652136   -0.200387
     49          1           0        1.313920    4.525294    0.844788
     50          1           0        2.522296    2.615430   -0.379302
     51          1           0        5.253031    1.209490    2.266719
     52          1           0        5.102488   -0.509122    2.707212
     53          1           0        6.665668    0.309871    2.838829
     54          1           0        6.653665   -1.122748    0.796328
     55          1           0        6.799224    0.577914    0.361384
     56          1           0        3.079717    0.212113    1.105770
     57          1           0        5.777940   -0.865003   -1.964195
     58          1           0        3.412888   -0.910293   -2.963984
     59          8           0       -0.664202   -0.156907   -2.389180
     60          1           0       -1.008727   -1.029294   -2.682532
     61          1           0       -1.923762    0.580156   -2.234945
     62         29           0        0.789947   -0.198256   -1.197749
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1707329      0.0991116      0.0836713
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.2911891497 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20470 LenP2D=   77555.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.52D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000916    0.000039    0.000272 Ang=  -0.11 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96879576     A.U. after   17 cycles
            NFock= 17  Conv=0.31D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20470 LenP2D=   77555.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000013264    0.000007055    0.000034870
      3        6          -0.000116563    0.000207467   -0.000066378
      4        6          -0.000017074   -0.000064881    0.000015074
      5        7           0.000089577   -0.000061445    0.000071681
      6        6          -0.000059252    0.000120174    0.000042198
      7        7           0.000117704   -0.000277887   -0.000019175
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000043980    0.000054917   -0.000119602
     10        6           0.000091663    0.000080624    0.000088427
     11        6          -0.000226786   -0.000380647    0.000157861
     12        8          -0.000086160    0.000266610   -0.000156475
     13        8          -0.000002413    0.000303249   -0.000068949
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000028166    0.000044177   -0.000023996
     16        6           0.000054372    0.000054643   -0.000155254
     17        6           0.000040822   -0.000073705    0.000033693
     18        7          -0.000012523   -0.000043446    0.000109942
     19        6          -0.000033550    0.000018828   -0.000035079
     20        7           0.000108567   -0.000020266   -0.000011677
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000096920    0.000127944   -0.000043771
     23        6          -0.000015256    0.000018892   -0.000027348
     24        6           0.000011121   -0.000123370    0.000052590
     25        7          -0.000033258   -0.000029340   -0.000002610
     26        6          -0.000003688    0.000087568    0.000013649
     27        7           0.000102800    0.000131368   -0.000139434
     28        1          -0.000006274   -0.000014959   -0.000007127
     29        1           0.000002060   -0.000006153    0.000016001
     30        1          -0.000010147    0.000011181   -0.000004846
     31        1           0.000000239    0.000012837    0.000004582
     32        1           0.000043898    0.000001706   -0.000013772
     33        1           0.000004846    0.000005503    0.000004240
     34        1          -0.000011993   -0.000018974   -0.000008434
     35        1           0.000004610   -0.000052804   -0.000026593
     36        1          -0.000038486   -0.000035920    0.000049937
     37        1           0.000024083    0.000000260    0.000018614
     38        1           0.000096457   -0.000040305   -0.000040668
     39        1          -0.000020880   -0.000007757   -0.000012031
     40        1          -0.000020878   -0.000026482    0.000015257
     41        1          -0.000006138   -0.000016816    0.000013756
     42        1          -0.000016651    0.000022229   -0.000039317
     43        1          -0.000008413   -0.000043491    0.000021713
     44        1          -0.000015732    0.000014559    0.000006927
     45        1           0.000038216   -0.000002245    0.000027847
     46        1          -0.000001944   -0.000001804   -0.000010877
     47        1           0.000000107   -0.000013630   -0.000002897
     48        1          -0.000030932    0.000025867   -0.000005378
     49        1          -0.000003827    0.000004889   -0.000015757
     50        1          -0.000007595   -0.000006866    0.000004268
     51        1          -0.000017926    0.000042195    0.000018261
     52        1          -0.000007843   -0.000005955   -0.000023131
     53        1           0.000021124    0.000049162   -0.000005267
     54        1          -0.000036190   -0.000029014    0.000029766
     55        1          -0.000029887   -0.000062613    0.000020055
     56        1           0.000019245   -0.000032684    0.000021283
     57        1          -0.000007206   -0.000017850    0.000024636
     58        1          -0.000005597    0.000014371   -0.000008527
     59        8          -0.000279769    0.000227543   -0.000139173
     60        1           0.000253004   -0.000257018   -0.000004491
     61        1           0.000257680   -0.000188473    0.000160004
     62       29          -0.000211472    0.000067605    0.000145519
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000380647 RMS     0.000085718

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000205256 RMS     0.000040714
 Search for a local minimum.
 Step number  30 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29   30
 DE= -1.19D-05 DEPred=-1.11D-05 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 5.82D-02 DXNew= 2.7192D+00 1.7464D-01
 Trust test= 1.07D+00 RLast= 5.82D-02 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00168   0.00238   0.00258   0.00288   0.00305
     Eigenvalues ---    0.00335   0.00415   0.00430   0.00782   0.00820
     Eigenvalues ---    0.01130   0.01341   0.01536   0.01634   0.01696
     Eigenvalues ---    0.01717   0.01847   0.02012   0.02118   0.02221
     Eigenvalues ---    0.02262   0.02319   0.02331   0.02343   0.02391
     Eigenvalues ---    0.02429   0.02465   0.02532   0.02546   0.02604
     Eigenvalues ---    0.02699   0.02724   0.02727   0.02948   0.03481
     Eigenvalues ---    0.03506   0.03772   0.03941   0.04023   0.04147
     Eigenvalues ---    0.04311   0.04523   0.04635   0.04879   0.05150
     Eigenvalues ---    0.05370   0.05414   0.05456   0.05467   0.05476
     Eigenvalues ---    0.05484   0.05523   0.05562   0.05588   0.05591
     Eigenvalues ---    0.05612   0.06309   0.07902   0.08557   0.08953
     Eigenvalues ---    0.09182   0.09422   0.09514   0.09608   0.10606
     Eigenvalues ---    0.10969   0.12106   0.12337   0.12631   0.12876
     Eigenvalues ---    0.12910   0.13024   0.13211   0.14313   0.14879
     Eigenvalues ---    0.15678   0.15903   0.15950   0.15980   0.15983
     Eigenvalues ---    0.15989   0.15996   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16001   0.16003   0.16006   0.16008   0.16015
     Eigenvalues ---    0.16030   0.16055   0.16068   0.16112   0.16273
     Eigenvalues ---    0.16409   0.16890   0.17992   0.19519   0.20318
     Eigenvalues ---    0.21310   0.21888   0.22213   0.22563   0.22708
     Eigenvalues ---    0.22926   0.22957   0.23061   0.23293   0.23756
     Eigenvalues ---    0.24371   0.24720   0.24875   0.25184   0.25352
     Eigenvalues ---    0.27982   0.28792   0.29194   0.29488   0.29997
     Eigenvalues ---    0.30815   0.31672   0.32250   0.33196   0.33770
     Eigenvalues ---    0.35273   0.37036   0.37137   0.37203   0.37212
     Eigenvalues ---    0.37224   0.37226   0.37229   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37231
     Eigenvalues ---    0.37232   0.37232   0.37232   0.37233   0.37238
     Eigenvalues ---    0.37245   0.37259   0.37273   0.37287   0.37317
     Eigenvalues ---    0.37420   0.37532   0.37701   0.40566   0.43298
     Eigenvalues ---    0.43732   0.43844   0.46919   0.47067   0.47241
     Eigenvalues ---    0.47688   0.47693   0.47703   0.50503   0.50787
     Eigenvalues ---    0.51006   0.57069   0.58262   0.58597   0.59701
     Eigenvalues ---    0.59836   0.59987   0.72546   0.742001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-1.63413771D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.04686    0.12388   -0.17234   -0.05459    0.05620
 Iteration  1 RMS(Cart)=  0.00338608 RMS(Int)=  0.00000921
 Iteration  2 RMS(Cart)=  0.00000896 RMS(Int)=  0.00000758
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000758
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041  -0.00002   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069   0.00001   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175   0.00004   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799   0.00003   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808  -0.00001   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547  -0.00001   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345   0.00001   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351  -0.00001   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787   0.00000   0.00000   0.00000   0.00000   3.83787
   X21       10.66071  -0.00001   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708   0.00008   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703  -0.00004   0.00000   0.00000   0.00000   4.16703
    R1        2.93982  -0.00004  -0.00001  -0.00004  -0.00006   2.93976
    R2        2.07184   0.00001  -0.00005   0.00002  -0.00003   2.07181
    R3        2.06761  -0.00001   0.00001  -0.00002  -0.00001   2.06760
    R4        2.07486  -0.00001   0.00001  -0.00002  -0.00001   2.07485
    R5        2.84094  -0.00006   0.00004  -0.00007  -0.00003   2.84090
    R6        2.06990   0.00000   0.00002  -0.00001   0.00000   2.06991
    R7        2.07708   0.00000   0.00003   0.00000   0.00003   2.07711
    R8        2.61774  -0.00009   0.00006  -0.00011  -0.00005   2.61769
    R9        2.65397   0.00008  -0.00009   0.00012   0.00002   2.65399
   R10        2.65586  -0.00001   0.00008   0.00006   0.00015   2.65601
   R11        2.04065   0.00000   0.00000   0.00005   0.00006   2.04071
   R12        2.58953   0.00000   0.00007   0.00005   0.00012   2.58965
   R13        1.91361   0.00000   0.00000   0.00000   0.00000   1.91361
   R14        2.54041  -0.00003  -0.00003  -0.00001  -0.00004   2.54038
   R15        2.03554   0.00000   0.00001   0.00001   0.00001   2.03556
   R16        3.84320   0.00008   0.00034   0.00051   0.00086   3.84406
   R17        2.91932   0.00008  -0.00011   0.00010  -0.00003   2.91929
   R18        2.07480   0.00006  -0.00006   0.00009   0.00004   2.07484
   R19        2.07497   0.00001  -0.00007   0.00005  -0.00002   2.07495
   R20        2.07439   0.00011   0.00001   0.00015   0.00017   2.07457
   R21        2.93850  -0.00009  -0.00002  -0.00007  -0.00008   2.93842
   R22        2.07497   0.00001   0.00002   0.00001   0.00003   2.07501
   R23        2.07517  -0.00004   0.00008  -0.00004   0.00004   2.07521
   R24        2.86030  -0.00002  -0.00004  -0.00001  -0.00005   2.86026
   R25        2.06843   0.00002   0.00006   0.00002   0.00008   2.06851
   R26        2.07202   0.00005  -0.00002   0.00004   0.00001   2.07204
   R27        2.56532   0.00016  -0.00037   0.00019  -0.00019   2.56513
   R28        2.38179  -0.00019   0.00008  -0.00030  -0.00022   2.38157
   R29        2.00058   0.00021   0.00053  -0.00041   0.00012   2.00071
   R30        4.72012   0.00010  -0.00806   0.00709  -0.00096   4.71917
   R31        2.93673   0.00006  -0.00015   0.00013  -0.00003   2.93670
   R32        2.07165   0.00005  -0.00005   0.00008   0.00003   2.07167
   R33        2.07164   0.00002  -0.00002   0.00005   0.00004   2.07168
   R34        2.07398   0.00005  -0.00003   0.00007   0.00005   2.07402
   R35        2.84179   0.00003  -0.00015   0.00011  -0.00004   2.84175
   R36        2.07101   0.00001   0.00000   0.00001   0.00001   2.07103
   R37        2.07690  -0.00001   0.00004  -0.00004   0.00000   2.07690
   R38        2.61725   0.00001  -0.00010   0.00006  -0.00004   2.61721
   R39        2.65298  -0.00004   0.00009  -0.00006   0.00003   2.65301
   R40        2.65158  -0.00002   0.00002  -0.00005  -0.00003   2.65154
   R41        2.03574   0.00002   0.00002   0.00004   0.00006   2.03581
   R42        2.59292   0.00000   0.00000  -0.00002  -0.00002   2.59290
   R43        1.91348   0.00000   0.00000   0.00000   0.00000   1.91348
   R44        2.53683  -0.00002   0.00000  -0.00005  -0.00005   2.53678
   R45        2.03563  -0.00001  -0.00002  -0.00002  -0.00003   2.03560
   R46        3.89720  -0.00005  -0.00040  -0.00079  -0.00120   3.89600
   R47        2.91558   0.00003  -0.00039   0.00025  -0.00013   2.91545
   R48        2.07280   0.00004  -0.00001   0.00008   0.00006   2.07287
   R49        2.07294   0.00000   0.00007  -0.00002   0.00006   2.07299
   R50        2.06931   0.00002   0.00000   0.00002   0.00002   2.06932
   R51        2.84229   0.00005  -0.00015   0.00015   0.00001   2.84229
   R52        2.07852   0.00001  -0.00002   0.00003   0.00001   2.07853
   R53        2.07888  -0.00006   0.00015  -0.00016   0.00000   2.07888
   R54        2.61963  -0.00003  -0.00005  -0.00004  -0.00009   2.61954
   R55        2.65251   0.00000   0.00006   0.00004   0.00010   2.65261
   R56        2.65111   0.00005   0.00005   0.00004   0.00009   2.65121
   R57        2.03529  -0.00001   0.00004  -0.00002   0.00002   2.03531
   R58        2.59153   0.00000   0.00004   0.00001   0.00005   2.59159
   R59        1.91497  -0.00001  -0.00001  -0.00001  -0.00002   1.91495
   R60        2.53530  -0.00005  -0.00005  -0.00006  -0.00011   2.53519
   R61        2.03829   0.00000   0.00000   0.00001   0.00001   2.03830
   R62        3.81844   0.00009   0.00005   0.00051   0.00056   3.81899
   R63        1.85714   0.00009   0.00008   0.00003   0.00010   1.85725
   R64        2.77316  -0.00009  -0.00373   0.00119  -0.00254   2.77062
   R65        3.55337   0.00008   0.00002  -0.00005  -0.00003   3.55335
    A1        1.92202  -0.00003  -0.00007  -0.00015  -0.00022   1.92181
    A2        1.93274   0.00002   0.00001   0.00008   0.00009   1.93283
    A3        1.94600   0.00002  -0.00010   0.00013   0.00003   1.94604
    A4        1.88995   0.00000   0.00005  -0.00001   0.00004   1.88999
    A5        1.88156   0.00001   0.00010  -0.00001   0.00010   1.88165
    A6        1.88983  -0.00002   0.00001  -0.00005  -0.00004   1.88979
    A7        1.96322   0.00005   0.00022   0.00032   0.00055   1.96377
    A8        1.90766  -0.00003  -0.00002  -0.00008  -0.00010   1.90756
    A9        1.91460   0.00001  -0.00006   0.00003  -0.00004   1.91456
   A10        1.88659   0.00000  -0.00002  -0.00002  -0.00004   1.88655
   A11        1.92828  -0.00005  -0.00007  -0.00035  -0.00042   1.92786
   A12        1.86032   0.00002  -0.00006   0.00009   0.00003   1.86035
   A13        2.28676   0.00006   0.00006   0.00018   0.00025   2.28701
   A14        2.15859  -0.00008  -0.00007  -0.00014  -0.00021   2.15839
   A15        1.83407   0.00003   0.00004   0.00007   0.00010   1.83417
   A16        1.90862  -0.00002  -0.00008  -0.00002  -0.00010   1.90852
   A17        2.23686   0.00001   0.00015   0.00004   0.00020   2.23706
   A18        2.13732   0.00001  -0.00009   0.00000  -0.00009   2.13723
   A19        1.90240  -0.00004   0.00004  -0.00009  -0.00005   1.90235
   A20        2.18832   0.00001   0.00001   0.00000   0.00001   2.18833
   A21        2.19230   0.00003  -0.00006   0.00008   0.00002   2.19232
   A22        1.91103  -0.00001  -0.00005   0.00003  -0.00001   1.91101
   A23        2.17132   0.00000  -0.00004  -0.00005  -0.00009   2.17122
   A24        2.20084   0.00001   0.00009   0.00002   0.00010   2.20094
   A25        1.86843   0.00004   0.00005   0.00001   0.00005   1.86848
   A26        2.13845  -0.00012  -0.00052  -0.00072  -0.00123   2.13722
   A27        2.22482   0.00006   0.00011  -0.00017  -0.00008   2.22474
   A28        1.93515   0.00003  -0.00004   0.00022   0.00018   1.93533
   A29        1.93016   0.00002   0.00000   0.00014   0.00014   1.93030
   A30        1.94509  -0.00003   0.00016  -0.00020  -0.00004   1.94504
   A31        1.88448  -0.00003   0.00004  -0.00009  -0.00005   1.88444
   A32        1.88263   0.00000  -0.00014  -0.00009  -0.00024   1.88239
   A33        1.88414   0.00000  -0.00002   0.00002   0.00000   1.88413
   A34        1.97790  -0.00007   0.00012  -0.00019  -0.00006   1.97784
   A35        1.91285   0.00003   0.00026   0.00015   0.00041   1.91326
   A36        1.91749   0.00001   0.00011  -0.00009   0.00001   1.91750
   A37        1.88530   0.00003  -0.00032   0.00014  -0.00019   1.88511
   A38        1.89918   0.00001  -0.00002  -0.00005  -0.00008   1.89911
   A39        1.86766  -0.00001  -0.00017   0.00006  -0.00011   1.86756
   A40        1.93590  -0.00005   0.00034  -0.00021   0.00016   1.93605
   A41        1.92896   0.00001  -0.00014  -0.00010  -0.00024   1.92872
   A42        1.90923   0.00002  -0.00004   0.00007   0.00002   1.90925
   A43        1.88355   0.00001   0.00002   0.00000   0.00001   1.88356
   A44        1.90567   0.00002  -0.00007   0.00011   0.00003   1.90570
   A45        1.89996   0.00000  -0.00011   0.00013   0.00002   1.89998
   A46        1.99010  -0.00003   0.00042  -0.00016   0.00025   1.99035
   A47        2.16086   0.00012  -0.00018   0.00030   0.00014   2.16100
   A48        2.13040  -0.00009  -0.00024  -0.00015  -0.00039   2.13001
   A49        1.95102  -0.00010  -0.00046   0.00002  -0.00043   1.95059
   A50        1.76921   0.00019   0.00030   0.00010   0.00042   1.76963
   A51        1.93220   0.00001   0.00008   0.00001   0.00010   1.93230
   A52        1.92367   0.00000  -0.00014   0.00014   0.00000   1.92367
   A53        1.94619   0.00001   0.00014  -0.00007   0.00007   1.94627
   A54        1.88892   0.00000  -0.00002  -0.00001  -0.00003   1.88890
   A55        1.88685  -0.00001   0.00001  -0.00010  -0.00009   1.88676
   A56        1.88422   0.00000  -0.00008   0.00002  -0.00006   1.88416
   A57        1.97071  -0.00003  -0.00022  -0.00028  -0.00051   1.97021
   A58        1.90640   0.00001  -0.00003   0.00016   0.00013   1.90653
   A59        1.91328   0.00002   0.00021  -0.00005   0.00017   1.91344
   A60        1.89130   0.00000  -0.00009   0.00015   0.00006   1.89136
   A61        1.92197   0.00001   0.00011   0.00002   0.00014   1.92211
   A62        1.85649  -0.00001   0.00001   0.00003   0.00004   1.85653
   A63        2.29250  -0.00003  -0.00012   0.00001  -0.00011   2.29239
   A64        2.15835   0.00002   0.00002  -0.00012  -0.00010   2.15825
   A65        1.83080   0.00001   0.00005   0.00004   0.00010   1.83090
   A66        1.91425   0.00000  -0.00003  -0.00007  -0.00011   1.91414
   A67        2.23847  -0.00003   0.00005   0.00001   0.00007   2.23853
   A68        2.12920   0.00004  -0.00004   0.00004   0.00000   2.12920
   A69        1.90105  -0.00001  -0.00005  -0.00002  -0.00007   1.90098
   A70        2.18795   0.00000   0.00004  -0.00001   0.00003   2.18798
   A71        2.19367   0.00001   0.00002   0.00001   0.00004   2.19370
   A72        1.91355   0.00001  -0.00001   0.00000  -0.00001   1.91354
   A73        2.16886   0.00000  -0.00007   0.00003  -0.00004   2.16882
   A74        2.20062  -0.00001   0.00009  -0.00002   0.00007   2.20068
   A75        1.86498  -0.00001   0.00004   0.00005   0.00009   1.86507
   A76        2.12258   0.00000   0.00034   0.00034   0.00068   2.12326
   A77        2.28329   0.00001  -0.00036  -0.00024  -0.00060   2.28269
   A78        1.94323   0.00003  -0.00024   0.00019  -0.00005   1.94319
   A79        1.94386  -0.00003   0.00003  -0.00007  -0.00004   1.94382
   A80        1.92185   0.00001  -0.00005   0.00010   0.00006   1.92191
   A81        1.89381   0.00000   0.00005  -0.00008  -0.00004   1.89378
   A82        1.87953  -0.00003   0.00024  -0.00023   0.00001   1.87955
   A83        1.87920   0.00003  -0.00002   0.00007   0.00006   1.87926
   A84        1.95902   0.00002  -0.00019   0.00011  -0.00007   1.95895
   A85        1.90987  -0.00002   0.00005  -0.00011  -0.00007   1.90980
   A86        1.90882   0.00002  -0.00016   0.00019   0.00002   1.90885
   A87        1.91375  -0.00001   0.00022  -0.00018   0.00003   1.91379
   A88        1.91281  -0.00001   0.00008  -0.00002   0.00005   1.91286
   A89        1.85675   0.00001   0.00002   0.00002   0.00004   1.85679
   A90        2.29601  -0.00001   0.00010  -0.00007   0.00005   2.29605
   A91        2.15826   0.00003  -0.00009   0.00010   0.00001   2.15826
   A92        1.82892  -0.00002  -0.00002  -0.00003  -0.00005   1.82886
   A93        1.91345   0.00002   0.00000   0.00004   0.00004   1.91349
   A94        2.24651  -0.00003   0.00002  -0.00009  -0.00007   2.24644
   A95        2.12321   0.00002  -0.00003   0.00005   0.00002   2.12323
   A96        1.90363   0.00001   0.00002   0.00000   0.00002   1.90365
   A97        2.19144  -0.00002  -0.00005  -0.00004  -0.00009   2.19136
   A98        2.18811   0.00000   0.00002   0.00004   0.00007   2.18817
   A99        1.91188   0.00001  -0.00004   0.00003  -0.00002   1.91187
   A100       2.17115   0.00000   0.00002   0.00001   0.00003   2.17118
   A101       2.20015  -0.00001   0.00002  -0.00004  -0.00002   2.20014
   A102       1.86689  -0.00002   0.00004  -0.00003   0.00001   1.86690
   A103       2.22744   0.00001  -0.00009   0.00009   0.00000   2.22744
   A104       2.18884   0.00001   0.00005  -0.00006  -0.00002   2.18883
   A105       1.74805   0.00009  -0.00066   0.00137   0.00072   1.74878
   A106       2.02720  -0.00011   0.00031  -0.00142  -0.00112   2.02607
   A107       2.22460   0.00001   0.00047   0.00037   0.00086   2.22546
   A108       1.93481  -0.00018   0.00174  -0.00273  -0.00097   1.93384
   A109       2.89699   0.00012  -0.00063   0.00104   0.00046   2.89746
   A110       2.16658   0.00006   0.00105   0.00099   0.00206   2.16863
   A111       1.71638   0.00002   0.00031   0.00075   0.00106   1.71745
   A112       1.71372   0.00000  -0.00012  -0.00014  -0.00025   1.71347
   A113       1.70109  -0.00007  -0.00083  -0.00102  -0.00186   1.69923
   A114       1.68768   0.00003   0.00027   0.00030   0.00057   1.68825
   A115       2.56301  -0.00002  -0.00020  -0.00048  -0.00068   2.56233
    D1        3.11805   0.00001  -0.00097   0.00031  -0.00066   3.11739
    D2        1.02239   0.00000  -0.00107   0.00018  -0.00089   1.02150
    D3       -1.01146  -0.00001  -0.00095   0.00011  -0.00085  -1.01231
    D4        1.02822   0.00001  -0.00099   0.00037  -0.00063   1.02759
    D5       -1.06744   0.00000  -0.00109   0.00024  -0.00086  -1.06830
    D6       -3.10129  -0.00001  -0.00098   0.00016  -0.00082  -3.10211
    D7       -1.07727   0.00001  -0.00095   0.00029  -0.00066  -1.07793
    D8        3.11026   0.00000  -0.00105   0.00016  -0.00089   3.10937
    D9        1.07641  -0.00001  -0.00093   0.00008  -0.00085   1.07556
   D10       -1.63470  -0.00001   0.00295  -0.00272   0.00023  -1.63447
   D11        1.39927   0.00003   0.00352  -0.00118   0.00234   1.40161
   D12        0.47310  -0.00001   0.00305  -0.00263   0.00042   0.47352
   D13       -2.77612   0.00002   0.00362  -0.00109   0.00253  -2.77359
   D14        2.50246  -0.00002   0.00293  -0.00273   0.00020   2.50266
   D15       -0.74675   0.00001   0.00350  -0.00119   0.00231  -0.74444
   D16        3.03177  -0.00001   0.00051   0.00063   0.00115   3.03292
   D17       -0.13927   0.00002   0.00012   0.00153   0.00165  -0.13762
   D18       -0.01712  -0.00003   0.00003  -0.00069  -0.00065  -0.01777
   D19        3.09503   0.00000  -0.00036   0.00021  -0.00015   3.09488
   D20       -3.05040   0.00000  -0.00055  -0.00031  -0.00087  -3.05128
   D21        0.10989   0.00000   0.00019  -0.00015   0.00003   0.10993
   D22        0.00716   0.00003  -0.00011   0.00090   0.00079   0.00794
   D23       -3.11573   0.00002   0.00062   0.00107   0.00169  -3.11404
   D24        0.02107   0.00002   0.00006   0.00023   0.00028   0.02135
   D25       -2.80401   0.00005   0.00112   0.00285   0.00396  -2.80005
   D26       -3.09308  -0.00001   0.00042  -0.00061  -0.00019  -3.09327
   D27        0.36502   0.00002   0.00148   0.00201   0.00349   0.36851
   D28        0.00586  -0.00002   0.00015  -0.00080  -0.00064   0.00522
   D29       -3.13248  -0.00001   0.00036   0.00012   0.00049  -3.13199
   D30        3.12870  -0.00001  -0.00058  -0.00096  -0.00155   3.12715
   D31       -0.00965   0.00000  -0.00037  -0.00005  -0.00042  -0.01007
   D32       -0.01631   0.00000  -0.00013   0.00035   0.00022  -0.01608
   D33        2.78827  -0.00008  -0.00142  -0.00257  -0.00397   2.78430
   D34        3.12197  -0.00001  -0.00034  -0.00058  -0.00093   3.12104
   D35       -0.35664  -0.00009  -0.00163  -0.00350  -0.00513  -0.36176
   D36        1.27627  -0.00001  -0.00087  -0.00085  -0.00172   1.27455
   D37        3.10807  -0.00005  -0.00134  -0.00124  -0.00257   3.10550
   D38       -0.53679  -0.00007  -0.00146  -0.00145  -0.00290  -0.53970
   D39       -1.48099   0.00005   0.00047   0.00233   0.00279  -1.47820
   D40        0.35080   0.00000   0.00000   0.00194   0.00194   0.35275
   D41        2.98913  -0.00001  -0.00012   0.00174   0.00161   2.99074
   D42       -0.95946  -0.00003   0.00294  -0.00219   0.00076  -0.95870
   D43        1.14782  -0.00002   0.00280  -0.00203   0.00077   1.14859
   D44       -3.08794   0.00000   0.00281  -0.00192   0.00089  -3.08704
   D45       -3.04931  -0.00003   0.00291  -0.00230   0.00061  -3.04870
   D46       -0.94203  -0.00002   0.00277  -0.00215   0.00062  -0.94141
   D47        1.10540  -0.00001   0.00279  -0.00204   0.00074   1.10614
   D48        1.13794  -0.00003   0.00284  -0.00229   0.00055   1.13849
   D49       -3.03797  -0.00002   0.00270  -0.00214   0.00056  -3.03740
   D50       -0.99054   0.00000   0.00272  -0.00203   0.00068  -0.98986
   D51       -0.94345   0.00002   0.00013   0.00057   0.00070  -0.94275
   D52        1.14493   0.00001   0.00029   0.00037   0.00066   1.14559
   D53       -3.04657   0.00002   0.00003   0.00052   0.00055  -3.04602
   D54       -3.06623   0.00001  -0.00005   0.00040   0.00035  -3.06588
   D55       -0.97785  -0.00001   0.00010   0.00020   0.00031  -0.97754
   D56        1.11383   0.00000  -0.00015   0.00035   0.00020   1.11403
   D57        1.19521   0.00000   0.00033   0.00029   0.00062   1.19583
   D58       -2.99960  -0.00002   0.00049   0.00009   0.00058  -2.99902
   D59       -0.90791  -0.00001   0.00023   0.00024   0.00047  -0.90744
   D60       -1.16141   0.00001   0.00044  -0.00111  -0.00067  -1.16208
   D61        1.91627   0.00000   0.00041  -0.00119  -0.00077   1.91550
   D62        3.00644   0.00002   0.00040  -0.00086  -0.00047   3.00596
   D63       -0.19907   0.00001   0.00036  -0.00094  -0.00057  -0.19965
   D64        0.94382   0.00001   0.00055  -0.00108  -0.00053   0.94329
   D65       -2.26169   0.00000   0.00052  -0.00116  -0.00063  -2.26232
   D66        3.05402  -0.00005  -0.00009  -0.00039  -0.00049   3.05353
   D67       -0.02491  -0.00005  -0.00006  -0.00034  -0.00041  -0.02532
   D68       -3.11015   0.00000   0.00068   0.00017   0.00082  -3.10933
   D69       -0.03745  -0.00001   0.00066   0.00008   0.00073  -0.03672
   D70       -0.52029   0.00006  -0.00134  -0.00180  -0.00319  -0.52347
   D71        0.38857  -0.00001  -0.00126   0.00017  -0.00108   0.38748
   D72       -1.03846   0.00000  -0.00035   0.00000  -0.00036  -1.03882
   D73        1.06714   0.00000  -0.00063   0.00011  -0.00052   1.06662
   D74        3.09492   0.00001  -0.00051   0.00020  -0.00031   3.09461
   D75       -3.12773   0.00000  -0.00030  -0.00009  -0.00039  -3.12812
   D76       -1.02213   0.00000  -0.00057   0.00002  -0.00055  -1.02268
   D77        1.00564   0.00001  -0.00045   0.00011  -0.00034   1.00531
   D78        1.06302   0.00000  -0.00019  -0.00016  -0.00035   1.06267
   D79       -3.11456  -0.00001  -0.00047  -0.00005  -0.00052  -3.11508
   D80       -1.08679   0.00000  -0.00035   0.00004  -0.00030  -1.08709
   D81        1.53631  -0.00002  -0.00068  -0.00100  -0.00168   1.53463
   D82       -1.53653   0.00001   0.00036   0.00059   0.00095  -1.53557
   D83       -0.57789  -0.00002  -0.00045  -0.00112  -0.00156  -0.57945
   D84        2.63246   0.00001   0.00059   0.00048   0.00107   2.63354
   D85       -2.60190  -0.00001  -0.00047  -0.00125  -0.00172  -2.60362
   D86        0.60845   0.00001   0.00057   0.00035   0.00091   0.60936
   D87       -3.06890  -0.00001   0.00074   0.00089   0.00163  -3.06728
   D88        0.12665   0.00002   0.00107   0.00136   0.00243   0.12908
   D89        0.01348  -0.00003  -0.00016  -0.00049  -0.00065   0.01284
   D90       -3.07415   0.00000   0.00018  -0.00002   0.00016  -3.07399
   D91        3.08304   0.00002  -0.00069  -0.00042  -0.00111   3.08193
   D92       -0.09176  -0.00002  -0.00025  -0.00094  -0.00120  -0.09296
   D93       -0.00516   0.00004   0.00013   0.00082   0.00094  -0.00421
   D94        3.10322   0.00001   0.00056   0.00029   0.00085   3.10408
   D95       -0.01705   0.00001   0.00013  -0.00002   0.00011  -0.01693
   D96        2.97341   0.00003   0.00024   0.00083   0.00107   2.97448
   D97        3.07459  -0.00001  -0.00017  -0.00046  -0.00063   3.07396
   D98       -0.21814   0.00000  -0.00006   0.00039   0.00033  -0.21781
   D99       -0.00538  -0.00003  -0.00005  -0.00087  -0.00092  -0.00630
   D100       3.11828  -0.00002   0.00040  -0.00036   0.00004   3.11832
   D101      -3.11363   0.00000  -0.00049  -0.00034  -0.00083  -3.11446
   D102       0.01003   0.00001  -0.00003   0.00016   0.00013   0.01016
   D103       0.01356   0.00001  -0.00005   0.00054   0.00049   0.01405
   D104      -2.95778  -0.00001  -0.00026  -0.00049  -0.00075  -2.95853
   D105      -3.10970   0.00000  -0.00051   0.00003  -0.00048  -3.11019
   D106       0.20214  -0.00002  -0.00073  -0.00100  -0.00173   0.20041
   D107      -0.95752  -0.00005  -0.00159  -0.00133  -0.00292  -0.96044
   D108      -2.79715  -0.00005  -0.00170  -0.00184  -0.00354  -2.80069
   D109       0.86893  -0.00001  -0.00122  -0.00098  -0.00220   0.86673
   D110       1.99249  -0.00003  -0.00138  -0.00021  -0.00159   1.99090
   D111       0.15287  -0.00003  -0.00150  -0.00071  -0.00221   0.15065
   D112      -2.46424   0.00001  -0.00102   0.00014  -0.00087  -2.46512
   D113      -1.05916   0.00000   0.00125   0.00034   0.00160  -1.05757
   D114       3.09523   0.00001   0.00107   0.00058   0.00165   3.09688
   D115       1.06770   0.00001   0.00111   0.00052   0.00163   1.06933
   D116       1.05716  -0.00001   0.00116   0.00033   0.00149   1.05865
   D117      -1.07163   0.00001   0.00098   0.00057   0.00155  -1.07009
   D118      -3.09916   0.00000   0.00102   0.00050   0.00152  -3.09764
   D119       3.14058   0.00001   0.00113   0.00044   0.00157  -3.14103
   D120       1.01179   0.00003   0.00095   0.00069   0.00163   1.01342
   D121      -1.01574   0.00002   0.00099   0.00062   0.00160  -1.01414
   D122       0.01408   0.00000  -0.00148  -0.00352  -0.00501   0.00908
   D123      -3.13058   0.00001  -0.00221  -0.00314  -0.00536  -3.13593
   D124       2.14066  -0.00003  -0.00139  -0.00372  -0.00512   2.13554
   D125      -1.00400  -0.00001  -0.00213  -0.00334  -0.00547  -1.00947
   D126      -2.11051  -0.00003  -0.00120  -0.00382  -0.00502  -2.11553
   D127       1.02802  -0.00001  -0.00194  -0.00343  -0.00537   1.02265
   D128       3.14034  -0.00001  -0.00066  -0.00097  -0.00164   3.13870
   D129       0.00476  -0.00002   0.00010  -0.00006   0.00003   0.00479
   D130       0.00139  -0.00002  -0.00003  -0.00130  -0.00134   0.00005
   D131      -3.13419  -0.00003   0.00073  -0.00039   0.00033  -3.13386
   D132      -3.14101   0.00002   0.00058   0.00095   0.00154  -3.13947
   D133      -0.00197   0.00001   0.00074   0.00039   0.00113  -0.00084
   D134      -0.00179   0.00003   0.00002   0.00125   0.00127  -0.00053
   D135       3.13725   0.00002   0.00017   0.00068   0.00086   3.13810
   D136      -0.00049   0.00001   0.00004   0.00090   0.00093   0.00045
   D137       3.13637  -0.00002  -0.00038  -0.00028  -0.00065   3.13572
   D138       3.13559   0.00002  -0.00066   0.00006  -0.00060   3.13500
   D139      -0.01073  -0.00001  -0.00107  -0.00111  -0.00218  -0.01292
   D140       0.00157  -0.00002   0.00001  -0.00074  -0.00074   0.00083
   D141       3.14139  -0.00001   0.00053  -0.00045   0.00007   3.14146
   D142      -3.13748  -0.00001  -0.00015  -0.00018  -0.00033  -3.13780
   D143       0.00234   0.00000   0.00037   0.00011   0.00048   0.00282
   D144      -0.00067   0.00000  -0.00003  -0.00009  -0.00011  -0.00078
   D145      -3.13766   0.00003   0.00038   0.00105   0.00143  -3.13623
   D146      -3.14045  -0.00001  -0.00056  -0.00038  -0.00094  -3.14138
   D147       0.00575   0.00002  -0.00016   0.00076   0.00060   0.00635
   D148      -1.27244   0.00007   0.00200   0.00304   0.00503  -1.26741
   D149       0.93092   0.00012   0.00295   0.00400   0.00695   0.93787
   D150       2.93042   0.00005   0.00187   0.00244   0.00430   2.93473
   D151       1.86359   0.00003   0.00151   0.00167   0.00317   1.86676
   D152      -2.21623   0.00009   0.00246   0.00263   0.00509  -2.21114
   D153      -0.21673   0.00002   0.00138   0.00106   0.00245  -0.21428
   D154      -0.39914   0.00005   0.00036   0.00000   0.00033  -0.39881
   D155       2.06042   0.00006   0.00066   0.00064   0.00129   2.06171
   D156       0.88998  -0.00001   0.00019   0.00304   0.00320   0.89318
   D157      -1.45805   0.00005   0.00002   0.00324   0.00324  -1.45482
   D158      -0.59910   0.00002   0.00268  -0.00068   0.00202  -0.59708
   D159      -2.79815  -0.00006   0.00155  -0.00176  -0.00021  -2.79836
   D160       1.48191   0.00004   0.00292   0.00016   0.00309   1.48500
   D161       1.64511   0.00003   0.00254   0.00026   0.00283   1.64794
   D162      -0.55393  -0.00004   0.00141  -0.00082   0.00060  -0.55333
   D163      -2.55706   0.00005   0.00279   0.00110   0.00390  -2.55316
         Item               Value     Threshold  Converged?
 Maximum Force            0.000207     0.000450     YES
 RMS     Force            0.000041     0.000300     YES
 Maximum Displacement     0.029988     0.001800     NO 
 RMS     Displacement     0.003387     0.001200     NO 
 Predicted change in Energy=-3.937856D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.749974   -2.954064    3.035961
      2          6           0       -2.313219   -3.765784    1.782799
      3          6           0       -1.131104   -3.154066    1.083913
      4          6           0       -1.061265   -2.265098    0.023866
      5          7           0        0.196814   -3.320155    1.509905
      6          6           0        1.015477   -2.545130    0.730756
      7          7           0        0.276134   -1.881173   -0.174619
      8          6           0       -4.376124   -0.091947    1.121029
      9          6           0       -5.067912    0.848982    0.109811
     10          6           0       -5.128395    0.266955   -1.330827
     11          6           0       -3.750062   -0.135277   -1.809718
     12          8           0       -2.898803    0.907695   -1.983296
     13          8           0       -3.384131   -1.330660   -1.969243
     14          6           0       -1.607088    3.945638    2.853176
     15          6           0       -1.485955    4.295460    1.343880
     16          6           0       -0.512427    3.411031    0.614904
     17          6           0       -0.680364    2.187911   -0.012721
     18          7           0        0.861449    3.682232    0.515507
     19          6           0        1.472814    2.646146   -0.144362
     20          7           0        0.560229    1.716409   -0.468141
     21          6           0        5.755711    0.230107    2.234396
     22          6           0        6.110222   -0.169664    0.787085
     23          6           0        4.891215   -0.285482   -0.086330
     24          6           0        3.545511   -0.089469    0.182398
     25          7           0        4.937341   -0.642063   -1.443199
     26          6           0        3.661881   -0.653905   -1.947009
     27          7           0        2.794158   -0.320719   -0.979618
     28          1           0       -3.627481   -3.419761    3.499754
     29          1           0       -3.010949   -1.927652    2.761213
     30          1           0       -1.952101   -2.916593    3.789295
     31          1           0       -3.144732   -3.808021    1.071048
     32          1           0       -2.094158   -4.803497    2.071440
     33          1           0       -1.865323   -1.909980   -0.603475
     34          1           0        0.500164   -3.929141    2.259939
     35          1           0        2.085926   -2.491611    0.838321
     36          1           0       -4.851947   -1.081438    1.123831
     37          1           0       -4.441395    0.318217    2.137466
     38          1           0       -3.314163   -0.229842    0.879323
     39          1           0       -6.096188    1.050876    0.437826
     40          1           0       -4.544966    1.814168    0.080101
     41          1           0       -5.767283   -0.621414   -1.358996
     42          1           0       -5.540372    1.021562   -2.011341
     43          1           0       -1.941506    2.910031    2.985532
     44          1           0       -2.335831    4.605871    3.337814
     45          1           0       -0.646974    4.062903    3.371819
     46          1           0       -2.468431    4.192300    0.869347
     47          1           0       -1.196701    5.349761    1.231253
     48          1           0       -1.597574    1.655171   -0.201120
     49          1           0        1.318749    4.521618    0.849582
     50          1           0        2.524617    2.609883   -0.374007
     51          1           0        5.252840    1.204397    2.267539
     52          1           0        5.103216   -0.514729    2.706452
     53          1           0        6.666152    0.304852    2.838234
     54          1           0        6.652373   -1.126652    0.794315
     55          1           0        6.799733    0.574438    0.361529
     56          1           0        3.078985    0.201474    1.108528
     57          1           0        5.777546   -0.854267   -1.968461
     58          1           0        3.412251   -0.895607   -2.968131
     59          8           0       -0.665551   -0.156154   -2.387972
     60          1           0       -1.009618   -1.028809   -2.681250
     61          1           0       -1.923742    0.580817   -2.234916
     62         29           0        0.788629   -0.198694   -1.196641
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1707182      0.0991176      0.0836687
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.2737752098 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20469 LenP2D=   77553.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.52D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000362   -0.000057    0.000186 Ang=  -0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96880113     A.U. after   14 cycles
            NFock= 14  Conv=0.67D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20469 LenP2D=   77553.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002555   -0.000016787    0.000012949
      3        6          -0.000116231    0.000071349   -0.000085970
      4        6           0.000020552    0.000008711    0.000055835
      5        7           0.000112678    0.000011086    0.000036769
      6        6          -0.000078343    0.000003036    0.000038737
      7        7           0.000110765   -0.000131720   -0.000046377
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000020827    0.000086490   -0.000143629
     10        6           0.000041388    0.000035732    0.000066672
     11        6          -0.000222422   -0.000264833    0.000164568
     12        8          -0.000193792    0.000392063   -0.000146974
     13        8          -0.000026371    0.000084267   -0.000031937
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000023010    0.000024265   -0.000047359
     16        6           0.000071434    0.000034037    0.000002036
     17        6           0.000022663   -0.000056622   -0.000061940
     18        7          -0.000050734   -0.000049137    0.000010582
     19        6           0.000003999    0.000016306    0.000076037
     20        7           0.000047732   -0.000004639   -0.000091429
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000095072    0.000075262   -0.000046011
     23        6          -0.000002891   -0.000087040   -0.000052315
     24        6          -0.000012417    0.000035567   -0.000011804
     25        7          -0.000011686    0.000069445   -0.000026460
     26        6           0.000027668   -0.000003652    0.000042732
     27        7           0.000038270   -0.000005008   -0.000016415
     28        1          -0.000010209   -0.000007308    0.000007461
     29        1          -0.000002994   -0.000010078    0.000009703
     30        1          -0.000010122    0.000008891   -0.000003144
     31        1          -0.000004225    0.000008978    0.000007053
     32        1           0.000015547    0.000004753   -0.000009891
     33        1          -0.000000853    0.000009492    0.000022341
     34        1          -0.000017603    0.000010669    0.000008739
     35        1           0.000003727   -0.000025849   -0.000025616
     36        1          -0.000053410   -0.000016304    0.000038073
     37        1           0.000024349    0.000013073    0.000020296
     38        1           0.000048121   -0.000015638   -0.000035518
     39        1          -0.000004058   -0.000024751    0.000020407
     40        1          -0.000018551   -0.000031747    0.000030511
     41        1           0.000012536   -0.000002969   -0.000004356
     42        1          -0.000014980    0.000015637   -0.000035537
     43        1          -0.000006582   -0.000036563    0.000005950
     44        1          -0.000010890    0.000003865    0.000006427
     45        1           0.000031704    0.000001393    0.000010038
     46        1          -0.000000712    0.000001646   -0.000000439
     47        1           0.000000554   -0.000015941    0.000003766
     48        1          -0.000020738    0.000025265    0.000006178
     49        1          -0.000006406    0.000010402   -0.000033125
     50        1          -0.000008092   -0.000011953   -0.000004957
     51        1          -0.000006280    0.000024910    0.000023220
     52        1           0.000007536    0.000008896   -0.000022301
     53        1           0.000010106    0.000033604   -0.000002214
     54        1          -0.000022703   -0.000022767    0.000024035
     55        1          -0.000044926   -0.000064651    0.000008636
     56        1           0.000014237   -0.000029759    0.000014967
     57        1          -0.000001172   -0.000003810    0.000005353
     58        1          -0.000000219    0.000027150   -0.000012166
     59        8          -0.000232051    0.000087536   -0.000143285
     60        1           0.000250026   -0.000189438   -0.000029638
     61        1           0.000332580   -0.000151754    0.000158489
     62       29          -0.000088347    0.000065114    0.000141516
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000392063 RMS     0.000072401

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000328971 RMS     0.000036435
 Search for a local minimum.
 Step number  31 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29   30
                                                     31
 DE= -5.37D-06 DEPred=-3.94D-06 R= 1.36D+00
 TightC=F SS=  1.41D+00  RLast= 2.56D-02 DXNew= 2.7192D+00 7.6898D-02
 Trust test= 1.36D+00 RLast= 2.56D-02 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00161   0.00241   0.00264   0.00303   0.00305
     Eigenvalues ---    0.00339   0.00383   0.00428   0.00684   0.00816
     Eigenvalues ---    0.01129   0.01146   0.01571   0.01643   0.01678
     Eigenvalues ---    0.01716   0.01864   0.01989   0.02065   0.02250
     Eigenvalues ---    0.02267   0.02318   0.02334   0.02380   0.02389
     Eigenvalues ---    0.02436   0.02458   0.02525   0.02541   0.02632
     Eigenvalues ---    0.02706   0.02722   0.02743   0.03136   0.03486
     Eigenvalues ---    0.03620   0.03902   0.03962   0.04045   0.04192
     Eigenvalues ---    0.04312   0.04450   0.04638   0.04905   0.05177
     Eigenvalues ---    0.05370   0.05415   0.05456   0.05472   0.05476
     Eigenvalues ---    0.05485   0.05524   0.05561   0.05588   0.05592
     Eigenvalues ---    0.05606   0.06340   0.07895   0.08616   0.08916
     Eigenvalues ---    0.09061   0.09432   0.09484   0.09602   0.10457
     Eigenvalues ---    0.10954   0.12153   0.12340   0.12623   0.12865
     Eigenvalues ---    0.12910   0.13036   0.13203   0.14310   0.14876
     Eigenvalues ---    0.15651   0.15888   0.15915   0.15979   0.15983
     Eigenvalues ---    0.15988   0.15996   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16003   0.16004   0.16008   0.16015
     Eigenvalues ---    0.16031   0.16043   0.16083   0.16126   0.16284
     Eigenvalues ---    0.16424   0.16642   0.17984   0.19396   0.19986
     Eigenvalues ---    0.21263   0.21884   0.22223   0.22513   0.22719
     Eigenvalues ---    0.22930   0.22941   0.22982   0.23346   0.23763
     Eigenvalues ---    0.24393   0.24700   0.24903   0.25205   0.25411
     Eigenvalues ---    0.27986   0.28730   0.29201   0.29514   0.29958
     Eigenvalues ---    0.31019   0.31708   0.32196   0.33244   0.33910
     Eigenvalues ---    0.35273   0.37087   0.37136   0.37199   0.37211
     Eigenvalues ---    0.37222   0.37228   0.37228   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37231
     Eigenvalues ---    0.37232   0.37232   0.37233   0.37234   0.37236
     Eigenvalues ---    0.37242   0.37263   0.37274   0.37318   0.37327
     Eigenvalues ---    0.37472   0.37549   0.37693   0.41152   0.43223
     Eigenvalues ---    0.43713   0.43844   0.46918   0.47063   0.47247
     Eigenvalues ---    0.47688   0.47693   0.47702   0.50457   0.50800
     Eigenvalues ---    0.51057   0.57050   0.58283   0.58611   0.59714
     Eigenvalues ---    0.59840   0.59975   0.73404   0.745601000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-1.29290020D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.69399   -0.50550   -0.28039    0.05289    0.03901
 Iteration  1 RMS(Cart)=  0.00456607 RMS(Int)=  0.00001053
 Iteration  2 RMS(Cart)=  0.00001854 RMS(Int)=  0.00000230
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000230
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041  -0.00004   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069   0.00001   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175   0.00003   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799   0.00000   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808   0.00002   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00000   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345   0.00002   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351  -0.00003   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787  -0.00005   0.00000   0.00000   0.00000   3.83787
   X21       10.66071   0.00002   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708   0.00004   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703  -0.00007   0.00000   0.00000   0.00000   4.16703
    R1        2.93976  -0.00003  -0.00006  -0.00002  -0.00008   2.93968
    R2        2.07181   0.00001  -0.00003   0.00003   0.00001   2.07182
    R3        2.06760  -0.00001  -0.00002   0.00002   0.00000   2.06760
    R4        2.07485  -0.00001  -0.00001   0.00000  -0.00001   2.07483
    R5        2.84090  -0.00002   0.00002  -0.00002   0.00001   2.84091
    R6        2.06991   0.00000   0.00002  -0.00004  -0.00002   2.06989
    R7        2.07711  -0.00001   0.00002   0.00002   0.00003   2.07714
    R8        2.61769  -0.00007  -0.00003  -0.00011  -0.00014   2.61755
    R9        2.65399   0.00008   0.00000   0.00016   0.00015   2.65414
   R10        2.65601   0.00000   0.00017   0.00003   0.00020   2.65621
   R11        2.04071  -0.00001   0.00005   0.00000   0.00005   2.04076
   R12        2.58965  -0.00003   0.00011   0.00000   0.00010   2.58975
   R13        1.91361   0.00000   0.00000   0.00000   0.00000   1.91361
   R14        2.54038  -0.00001  -0.00006   0.00001  -0.00005   2.54033
   R15        2.03556   0.00000   0.00001   0.00002   0.00003   2.03558
   R16        3.84406   0.00002   0.00087  -0.00003   0.00084   3.84490
   R17        2.91929   0.00005  -0.00004   0.00015   0.00011   2.91940
   R18        2.07484   0.00005   0.00006   0.00003   0.00009   2.07493
   R19        2.07495   0.00002  -0.00002   0.00004   0.00002   2.07497
   R20        2.07457   0.00006   0.00020  -0.00002   0.00018   2.07475
   R21        2.93842  -0.00006  -0.00016   0.00004  -0.00012   2.93830
   R22        2.07501   0.00000   0.00003  -0.00002   0.00000   2.07501
   R23        2.07521  -0.00004   0.00003  -0.00004  -0.00001   2.07520
   R24        2.86026  -0.00001  -0.00008   0.00001  -0.00006   2.86019
   R25        2.06851  -0.00001   0.00010  -0.00003   0.00007   2.06859
   R26        2.07204   0.00004   0.00004   0.00000   0.00004   2.07207
   R27        2.56513   0.00022  -0.00016   0.00031   0.00015   2.56529
   R28        2.38157   0.00000  -0.00018  -0.00013  -0.00031   2.38126
   R29        2.00071   0.00033   0.00071  -0.00019   0.00052   2.00123
   R30        4.71917   0.00013  -0.00413   0.01250   0.00837   4.72753
   R31        2.93670   0.00007   0.00000   0.00011   0.00011   2.93681
   R32        2.07167   0.00004   0.00003   0.00004   0.00008   2.07175
   R33        2.07168   0.00001   0.00005  -0.00001   0.00004   2.07172
   R34        2.07402   0.00003   0.00006   0.00003   0.00009   2.07411
   R35        2.84175   0.00003  -0.00001   0.00004   0.00003   2.84177
   R36        2.07103   0.00000   0.00001  -0.00002  -0.00001   2.07102
   R37        2.07690  -0.00002  -0.00001   0.00000  -0.00001   2.07688
   R38        2.61721   0.00003  -0.00005   0.00006   0.00001   2.61722
   R39        2.65301  -0.00005   0.00003  -0.00007  -0.00004   2.65297
   R40        2.65154  -0.00001  -0.00001   0.00000  -0.00001   2.65153
   R41        2.03581   0.00001   0.00006   0.00001   0.00008   2.03588
   R42        2.59290  -0.00002  -0.00002  -0.00003  -0.00005   2.59285
   R43        1.91348   0.00000  -0.00001   0.00000  -0.00001   1.91347
   R44        2.53678  -0.00001  -0.00005   0.00000  -0.00005   2.53673
   R45        2.03560  -0.00001  -0.00003  -0.00001  -0.00004   2.03556
   R46        3.89600  -0.00004  -0.00100  -0.00053  -0.00153   3.89447
   R47        2.91545   0.00008  -0.00009  -0.00003  -0.00011   2.91534
   R48        2.07287   0.00002   0.00007   0.00002   0.00009   2.07296
   R49        2.07299  -0.00002   0.00005  -0.00003   0.00002   2.07302
   R50        2.06932   0.00001   0.00001   0.00002   0.00003   2.06936
   R51        2.84229   0.00005   0.00001   0.00004   0.00005   2.84235
   R52        2.07853   0.00001   0.00001   0.00004   0.00005   2.07858
   R53        2.07888  -0.00007  -0.00001  -0.00010  -0.00011   2.07877
   R54        2.61954   0.00001  -0.00007   0.00002  -0.00005   2.61949
   R55        2.65261  -0.00002   0.00009  -0.00003   0.00006   2.65267
   R56        2.65121   0.00001   0.00009   0.00001   0.00010   2.65130
   R57        2.03531  -0.00001   0.00001   0.00002   0.00003   2.03534
   R58        2.59159  -0.00001   0.00003  -0.00001   0.00003   2.59161
   R59        1.91495   0.00000  -0.00002   0.00000  -0.00001   1.91494
   R60        2.53519  -0.00001  -0.00010   0.00001  -0.00009   2.53511
   R61        2.03830   0.00000   0.00001   0.00000   0.00001   2.03831
   R62        3.81899   0.00007   0.00051   0.00045   0.00096   3.81996
   R63        1.85725   0.00007   0.00000   0.00002   0.00003   1.85728
   R64        2.77062  -0.00001  -0.00322   0.00224  -0.00098   2.76965
   R65        3.55335   0.00010  -0.00010   0.00067   0.00057   3.55392
    A1        1.92181  -0.00001  -0.00020   0.00001  -0.00018   1.92162
    A2        1.93283   0.00001   0.00008   0.00001   0.00008   1.93291
    A3        1.94604   0.00001   0.00002   0.00010   0.00012   1.94616
    A4        1.88999   0.00000   0.00004  -0.00003   0.00001   1.88999
    A5        1.88165   0.00000   0.00011  -0.00007   0.00004   1.88169
    A6        1.88979  -0.00001  -0.00005  -0.00002  -0.00007   1.88972
    A7        1.96377   0.00000   0.00057   0.00002   0.00060   1.96437
    A8        1.90756  -0.00001  -0.00007  -0.00011  -0.00018   1.90738
    A9        1.91456   0.00001  -0.00013   0.00011  -0.00002   1.91454
   A10        1.88655   0.00001   0.00007  -0.00015  -0.00008   1.88647
   A11        1.92786  -0.00002  -0.00048   0.00011  -0.00037   1.92749
   A12        1.86035   0.00000   0.00002   0.00001   0.00002   1.86038
   A13        2.28701   0.00005   0.00032   0.00002   0.00034   2.28735
   A14        2.15839  -0.00004  -0.00026   0.00003  -0.00023   2.15815
   A15        1.83417  -0.00001   0.00005  -0.00004   0.00001   1.83418
   A16        1.90852   0.00001  -0.00005   0.00008   0.00003   1.90856
   A17        2.23706  -0.00002   0.00017  -0.00010   0.00006   2.23712
   A18        2.13723   0.00000  -0.00012   0.00003  -0.00009   2.13714
   A19        1.90235  -0.00001  -0.00001  -0.00001  -0.00002   1.90233
   A20        2.18833  -0.00001  -0.00003  -0.00003  -0.00006   2.18827
   A21        2.19232   0.00002   0.00002   0.00003   0.00005   2.19237
   A22        1.91101   0.00001  -0.00001   0.00001   0.00000   1.91102
   A23        2.17122   0.00001  -0.00008   0.00003  -0.00005   2.17117
   A24        2.20094  -0.00001   0.00009  -0.00004   0.00004   2.20099
   A25        1.86848   0.00000   0.00002  -0.00003  -0.00002   1.86846
   A26        2.13722  -0.00009  -0.00123  -0.00056  -0.00180   2.13542
   A27        2.22474   0.00008   0.00007  -0.00004   0.00002   2.22476
   A28        1.93533   0.00000   0.00017   0.00004   0.00021   1.93555
   A29        1.93030   0.00002   0.00017  -0.00004   0.00013   1.93043
   A30        1.94504  -0.00003  -0.00011   0.00003  -0.00008   1.94496
   A31        1.88444  -0.00001  -0.00006  -0.00004  -0.00009   1.88435
   A32        1.88239   0.00002  -0.00018   0.00003  -0.00015   1.88225
   A33        1.88413   0.00000  -0.00001  -0.00003  -0.00004   1.88409
   A34        1.97784  -0.00006  -0.00016  -0.00005  -0.00020   1.97764
   A35        1.91326   0.00000   0.00034  -0.00009   0.00025   1.91350
   A36        1.91750   0.00001   0.00005  -0.00010  -0.00005   1.91745
   A37        1.88511   0.00004  -0.00020   0.00012  -0.00008   1.88503
   A38        1.89911   0.00002   0.00001   0.00009   0.00010   1.89920
   A39        1.86756   0.00000  -0.00005   0.00003  -0.00001   1.86754
   A40        1.93605  -0.00007   0.00019  -0.00034  -0.00014   1.93591
   A41        1.92872   0.00003  -0.00013   0.00005  -0.00008   1.92864
   A42        1.90925   0.00001   0.00008   0.00010   0.00017   1.90942
   A43        1.88356   0.00001  -0.00001   0.00002   0.00001   1.88357
   A44        1.90570   0.00002  -0.00008   0.00011   0.00003   1.90573
   A45        1.89998  -0.00001  -0.00005   0.00006   0.00002   1.89999
   A46        1.99035  -0.00006   0.00023  -0.00025  -0.00002   1.99033
   A47        2.16100   0.00010   0.00014   0.00018   0.00032   2.16132
   A48        2.13001  -0.00004  -0.00036   0.00008  -0.00028   2.12972
   A49        1.95059  -0.00015  -0.00068   0.00041  -0.00027   1.95032
   A50        1.76963   0.00015   0.00056  -0.00031   0.00026   1.76988
   A51        1.93230  -0.00001   0.00008  -0.00001   0.00007   1.93237
   A52        1.92367   0.00001   0.00001   0.00004   0.00005   1.92371
   A53        1.94627  -0.00001   0.00009  -0.00010   0.00000   1.94627
   A54        1.88890   0.00000  -0.00002   0.00001  -0.00001   1.88888
   A55        1.88676   0.00000  -0.00009   0.00002  -0.00007   1.88669
   A56        1.88416   0.00000  -0.00007   0.00004  -0.00003   1.88413
   A57        1.97021  -0.00001  -0.00039  -0.00012  -0.00052   1.96969
   A58        1.90653   0.00001   0.00012   0.00008   0.00021   1.90674
   A59        1.91344   0.00000   0.00014  -0.00006   0.00008   1.91352
   A60        1.89136   0.00000   0.00002   0.00007   0.00009   1.89145
   A61        1.92211   0.00000   0.00011   0.00001   0.00011   1.92222
   A62        1.85653   0.00000   0.00003   0.00004   0.00006   1.85660
   A63        2.29239  -0.00001  -0.00010   0.00010  -0.00001   2.29238
   A64        2.15825   0.00001  -0.00005  -0.00010  -0.00015   2.15810
   A65        1.83090  -0.00001   0.00007  -0.00002   0.00005   1.83095
   A66        1.91414   0.00000  -0.00009  -0.00003  -0.00012   1.91402
   A67        2.23853  -0.00003   0.00003  -0.00004  -0.00002   2.23852
   A68        2.12920   0.00004   0.00006   0.00007   0.00013   2.12933
   A69        1.90098   0.00002  -0.00004   0.00006   0.00001   1.90099
   A70        2.18798  -0.00001   0.00003  -0.00002   0.00001   2.18798
   A71        2.19370  -0.00001   0.00002  -0.00002   0.00000   2.19371
   A72        1.91354   0.00000  -0.00003  -0.00003  -0.00006   1.91348
   A73        2.16882   0.00001  -0.00003   0.00007   0.00004   2.16886
   A74        2.20068  -0.00002   0.00007  -0.00005   0.00002   2.20070
   A75        1.86507  -0.00001   0.00009   0.00003   0.00011   1.86518
   A76        2.12326   0.00000   0.00057   0.00029   0.00086   2.12412
   A77        2.28269   0.00001  -0.00046  -0.00037  -0.00083   2.28186
   A78        1.94319   0.00003  -0.00001   0.00003   0.00002   1.94320
   A79        1.94382  -0.00002  -0.00005  -0.00004  -0.00009   1.94373
   A80        1.92191   0.00001   0.00008  -0.00011  -0.00003   1.92188
   A81        1.89378  -0.00001  -0.00005   0.00003  -0.00001   1.89377
   A82        1.87955  -0.00003  -0.00004   0.00003  -0.00001   1.87954
   A83        1.87926   0.00001   0.00007   0.00006   0.00013   1.87938
   A84        1.95895   0.00003  -0.00002  -0.00008  -0.00010   1.95885
   A85        1.90980  -0.00002  -0.00004  -0.00015  -0.00019   1.90961
   A86        1.90885   0.00002   0.00001   0.00015   0.00016   1.90901
   A87        1.91379  -0.00001   0.00001   0.00008   0.00009   1.91388
   A88        1.91286  -0.00002   0.00001  -0.00006  -0.00005   1.91280
   A89        1.85679   0.00001   0.00003   0.00008   0.00011   1.85690
   A90        2.29605  -0.00003   0.00005  -0.00007  -0.00002   2.29604
   A91        2.15826   0.00003  -0.00004   0.00003  -0.00002   2.15825
   A92        1.82886   0.00000  -0.00001   0.00004   0.00003   1.82889
   A93        1.91349   0.00001   0.00000  -0.00002  -0.00001   1.91348
   A94        2.24644  -0.00002  -0.00004  -0.00006  -0.00010   2.24634
   A95        2.12323   0.00002   0.00003   0.00008   0.00011   2.12334
   A96        1.90365   0.00000  -0.00002  -0.00004  -0.00006   1.90359
   A97        2.19136   0.00000  -0.00006   0.00003  -0.00003   2.19133
   A98        2.18817   0.00000   0.00008   0.00001   0.00009   2.18826
   A99        1.91187   0.00002   0.00002   0.00005   0.00006   1.91193
   A100       2.17118   0.00000   0.00001  -0.00002  -0.00002   2.17117
   A101       2.20014  -0.00001  -0.00002  -0.00002  -0.00005   2.20009
   A102       1.86690  -0.00002   0.00001  -0.00003  -0.00002   1.86688
   A103       2.22744   0.00001  -0.00004   0.00013   0.00009   2.22753
   A104       2.18883   0.00001   0.00002  -0.00010  -0.00008   2.18875
   A105       1.74878   0.00009   0.00027   0.00210   0.00237   1.75115
   A106       2.02607  -0.00010  -0.00094  -0.00127  -0.00222   2.02386
   A107       2.22546   0.00000   0.00076  -0.00032   0.00044   2.22590
   A108       1.93384  -0.00012   0.00000  -0.00396  -0.00395   1.92989
   A109       2.89746   0.00010   0.00024   0.00117   0.00142   2.89887
   A110       2.16863   0.00004   0.00178   0.00047   0.00225   2.17089
   A111       1.71745   0.00001   0.00095   0.00075   0.00171   1.71916
   A112       1.71347   0.00000  -0.00022  -0.00008  -0.00031   1.71317
   A113       1.69923  -0.00003  -0.00167  -0.00050  -0.00217   1.69706
   A114       1.68825   0.00001   0.00055   0.00015   0.00069   1.68894
   A115       2.56233  -0.00001  -0.00061  -0.00064  -0.00125   2.56108
    D1        3.11739   0.00001  -0.00063   0.00040  -0.00023   3.11716
    D2        1.02150   0.00000  -0.00104   0.00065  -0.00039   1.02111
    D3       -1.01231  -0.00001  -0.00095   0.00064  -0.00031  -1.01262
    D4        1.02759   0.00001  -0.00061   0.00043  -0.00018   1.02742
    D5       -1.06830   0.00000  -0.00102   0.00068  -0.00034  -1.06863
    D6       -3.10211   0.00000  -0.00092   0.00067  -0.00025  -3.10236
    D7       -1.07793   0.00001  -0.00061   0.00038  -0.00023  -1.07816
    D8        3.10937   0.00000  -0.00102   0.00063  -0.00039   3.10898
    D9        1.07556  -0.00001  -0.00093   0.00062  -0.00030   1.07525
   D10       -1.63447   0.00000   0.00150  -0.00349  -0.00200  -1.63647
   D11        1.40161   0.00000   0.00318  -0.00352  -0.00034   1.40127
   D12        0.47352  -0.00001   0.00182  -0.00372  -0.00190   0.47162
   D13       -2.77359   0.00000   0.00350  -0.00374  -0.00024  -2.77383
   D14        2.50266   0.00000   0.00161  -0.00373  -0.00212   2.50054
   D15       -0.74444   0.00000   0.00330  -0.00376  -0.00046  -0.74490
   D16        3.03292   0.00001   0.00154   0.00040   0.00195   3.03487
   D17       -0.13762   0.00001   0.00153   0.00062   0.00215  -0.13548
   D18       -0.01777   0.00001   0.00011   0.00042   0.00054  -0.01723
   D19        3.09488   0.00001   0.00009   0.00064   0.00073   3.09561
   D20       -3.05128  -0.00001  -0.00115  -0.00086  -0.00202  -3.05329
   D21        0.10993  -0.00001  -0.00012  -0.00009  -0.00021   0.10972
   D22        0.00794  -0.00001   0.00018  -0.00088  -0.00070   0.00725
   D23       -3.11404  -0.00001   0.00122  -0.00011   0.00111  -3.11293
   D24        0.02135   0.00000  -0.00037   0.00019  -0.00018   0.02117
   D25       -2.80005   0.00000   0.00295   0.00204   0.00498  -2.79507
   D26       -3.09327  -0.00001  -0.00036  -0.00001  -0.00036  -3.09364
   D27        0.36851   0.00000   0.00296   0.00184   0.00480   0.37330
   D28        0.00522   0.00001  -0.00042   0.00104   0.00062   0.00584
   D29       -3.13199   0.00001   0.00064   0.00075   0.00139  -3.13061
   D30        3.12715   0.00000  -0.00146   0.00026  -0.00120   3.12595
   D31       -0.01007   0.00000  -0.00040  -0.00002  -0.00043  -0.01050
   D32       -0.01608   0.00000   0.00048  -0.00075  -0.00027  -0.01636
   D33        2.78430  -0.00005  -0.00336  -0.00285  -0.00621   2.77808
   D34        3.12104   0.00000  -0.00060  -0.00046  -0.00106   3.11998
   D35       -0.36176  -0.00005  -0.00444  -0.00255  -0.00700  -0.36876
   D36        1.27455  -0.00002  -0.00215  -0.00063  -0.00278   1.27176
   D37        3.10550  -0.00004  -0.00295  -0.00054  -0.00348   3.10201
   D38       -0.53970  -0.00005  -0.00324  -0.00091  -0.00414  -0.54384
   D39       -1.47820   0.00001   0.00196   0.00164   0.00360  -1.47460
   D40        0.35275  -0.00001   0.00116   0.00174   0.00290   0.35565
   D41        2.99074  -0.00001   0.00087   0.00137   0.00224   2.99298
   D42       -0.95870  -0.00003   0.00026  -0.00173  -0.00146  -0.96016
   D43        1.14859  -0.00002   0.00015  -0.00167  -0.00152   1.14707
   D44       -3.08704  -0.00002   0.00033  -0.00174  -0.00142  -3.08846
   D45       -3.04870  -0.00003   0.00011  -0.00169  -0.00157  -3.05027
   D46       -0.94141  -0.00001   0.00000  -0.00163  -0.00163  -0.94304
   D47        1.10614  -0.00001   0.00017  -0.00170  -0.00153   1.10461
   D48        1.13849  -0.00003   0.00008  -0.00164  -0.00156   1.13693
   D49       -3.03740  -0.00001  -0.00003  -0.00158  -0.00162  -3.03902
   D50       -0.98986  -0.00001   0.00014  -0.00165  -0.00151  -0.99137
   D51       -0.94275   0.00001  -0.00016   0.00066   0.00050  -0.94225
   D52        1.14559   0.00000  -0.00013   0.00050   0.00037   1.14595
   D53       -3.04602   0.00001  -0.00022   0.00067   0.00045  -3.04557
   D54       -3.06588   0.00002  -0.00035   0.00072   0.00037  -3.06551
   D55       -0.97754   0.00000  -0.00032   0.00056   0.00024  -0.97731
   D56        1.11403   0.00002  -0.00042   0.00073   0.00032   1.11435
   D57        1.19583  -0.00001  -0.00019   0.00057   0.00038   1.19620
   D58       -2.99902  -0.00002  -0.00017   0.00041   0.00024  -2.99878
   D59       -0.90744  -0.00001  -0.00026   0.00058   0.00032  -0.90712
   D60       -1.16208   0.00002   0.00032  -0.00132  -0.00100  -1.16308
   D61        1.91550   0.00002   0.00057  -0.00122  -0.00065   1.91485
   D62        3.00596   0.00001   0.00037  -0.00119  -0.00082   3.00514
   D63       -0.19965   0.00001   0.00062  -0.00109  -0.00047  -0.20012
   D64        0.94329   0.00001   0.00048  -0.00134  -0.00086   0.94243
   D65       -2.26232   0.00001   0.00073  -0.00124  -0.00051  -2.26283
   D66        3.05353  -0.00003  -0.00046  -0.00006  -0.00052   3.05301
   D67       -0.02532  -0.00003  -0.00072  -0.00017  -0.00089  -0.02621
   D68       -3.10933  -0.00001   0.00053  -0.00005   0.00047  -3.10886
   D69       -0.03672  -0.00001   0.00082   0.00005   0.00087  -0.03585
   D70       -0.52347   0.00005  -0.00103  -0.00299  -0.00403  -0.52750
   D71        0.38748   0.00000  -0.00099   0.00009  -0.00090   0.38659
   D72       -1.03882   0.00000  -0.00058   0.00120   0.00062  -1.03819
   D73        1.06662   0.00000  -0.00073   0.00127   0.00054   1.06716
   D74        3.09461   0.00001  -0.00054   0.00132   0.00078   3.09539
   D75       -3.12812   0.00000  -0.00061   0.00118   0.00057  -3.12755
   D76       -1.02268   0.00000  -0.00075   0.00124   0.00049  -1.02220
   D77        1.00531   0.00001  -0.00057   0.00129   0.00073   1.00603
   D78        1.06267   0.00000  -0.00059   0.00116   0.00058   1.06325
   D79       -3.11508   0.00000  -0.00073   0.00123   0.00050  -3.11458
   D80       -1.08709   0.00000  -0.00055   0.00128   0.00074  -1.08635
   D81        1.53463   0.00001  -0.00081   0.00062  -0.00020   1.53443
   D82       -1.53557   0.00001   0.00100   0.00103   0.00204  -1.53354
   D83       -0.57945   0.00000  -0.00073   0.00054  -0.00019  -0.57964
   D84        2.63354   0.00000   0.00108   0.00096   0.00205   2.63558
   D85       -2.60362   0.00000  -0.00083   0.00046  -0.00038  -2.60400
   D86        0.60936   0.00000   0.00098   0.00088   0.00186   0.61122
   D87       -3.06728   0.00001   0.00195   0.00039   0.00234  -3.06493
   D88        0.12908   0.00000   0.00206   0.00040   0.00246   0.13154
   D89        0.01284   0.00001   0.00038   0.00003   0.00041   0.01325
   D90       -3.07399   0.00000   0.00049   0.00003   0.00053  -3.07346
   D91        3.08193  -0.00002  -0.00145  -0.00097  -0.00242   3.07951
   D92       -0.09296  -0.00002  -0.00114  -0.00050  -0.00164  -0.09459
   D93       -0.00421  -0.00002  -0.00004  -0.00065  -0.00069  -0.00490
   D94        3.10408  -0.00002   0.00028  -0.00018   0.00010   3.10418
   D95       -0.01693   0.00000  -0.00060   0.00061   0.00002  -0.01692
   D96        2.97448  -0.00001   0.00058   0.00020   0.00078   2.97526
   D97        3.07396   0.00000  -0.00070   0.00060  -0.00009   3.07386
   D98       -0.21781   0.00000   0.00048   0.00019   0.00067  -0.21714
   D99       -0.00630   0.00002  -0.00034   0.00107   0.00073  -0.00557
   D100       3.11832   0.00001   0.00039   0.00051   0.00091   3.11923
   D101      -3.11446   0.00002  -0.00065   0.00060  -0.00006  -3.11452
   D102       0.01016   0.00000   0.00008   0.00003   0.00011   0.01028
   D103       0.01405  -0.00001   0.00057  -0.00103  -0.00046   0.01359
   D104      -2.95853   0.00000  -0.00089  -0.00065  -0.00153  -2.96006
   D105      -3.11019   0.00000  -0.00018  -0.00046  -0.00064  -3.11082
   D106       0.20041   0.00001  -0.00164  -0.00007  -0.00171   0.19871
   D107      -0.96044  -0.00002  -0.00300  -0.00012  -0.00313  -0.96357
   D108      -2.80069  -0.00002  -0.00353  -0.00085  -0.00438  -2.80506
   D109       0.86673   0.00000  -0.00234   0.00002  -0.00232   0.86441
   D110       1.99090  -0.00002  -0.00142  -0.00059  -0.00201   1.98889
   D111       0.15065  -0.00002  -0.00195  -0.00131  -0.00326   0.14739
   D112      -2.46512  -0.00001  -0.00076  -0.00044  -0.00121  -2.46632
   D113      -1.05757   0.00000   0.00124   0.00150   0.00274  -1.05483
   D114       3.09688   0.00001   0.00127   0.00156   0.00283   3.09971
   D115       1.06933   0.00000   0.00124   0.00147   0.00271   1.07204
   D116       1.05865   0.00000   0.00113   0.00154   0.00267   1.06132
   D117      -1.07009   0.00001   0.00116   0.00160   0.00276  -1.06733
   D118      -3.09764   0.00000   0.00114   0.00151   0.00265  -3.09499
   D119      -3.14103   0.00001   0.00124   0.00151   0.00275  -3.13828
   D120       1.01342   0.00002   0.00127   0.00157   0.00284   1.01626
   D121      -1.01414   0.00001   0.00125   0.00148   0.00273  -1.01141
   D122       0.00908   0.00001  -0.00342  -0.00371  -0.00713   0.00195
   D123      -3.13593   0.00000  -0.00427  -0.00464  -0.00891   3.13834
   D124       2.13554  -0.00001  -0.00347  -0.00390  -0.00738   2.12817
   D125      -1.00947  -0.00002  -0.00432  -0.00484  -0.00916  -1.01862
   D126      -2.11553  -0.00002  -0.00342  -0.00380  -0.00722  -2.12275
   D127       1.02265  -0.00003  -0.00427  -0.00473  -0.00900   1.01364
   D128       3.13870   0.00002  -0.00139   0.00059  -0.00080   3.13790
   D129       0.00479  -0.00002  -0.00034  -0.00004  -0.00038   0.00442
   D130       0.00005   0.00002  -0.00066   0.00139   0.00073   0.00078
   D131      -3.13386  -0.00001   0.00039   0.00076   0.00116  -3.13270
   D132      -3.13947  -0.00002   0.00118  -0.00060   0.00058  -3.13889
   D133      -0.00084   0.00000   0.00123  -0.00003   0.00120   0.00036
   D134      -0.00053  -0.00002   0.00053  -0.00132  -0.00080  -0.00132
   D135       3.13810  -0.00001   0.00057  -0.00075  -0.00018   3.13793
   D136       0.00045  -0.00002   0.00056  -0.00096  -0.00040   0.00005
   D137       3.13572  -0.00001  -0.00078  -0.00076  -0.00154   3.13418
   D138       3.13500   0.00001  -0.00041  -0.00039  -0.00079   3.13420
   D139      -0.01292   0.00001  -0.00174  -0.00019  -0.00193  -0.01485
   D140       0.00083   0.00001  -0.00020   0.00078   0.00058   0.00142
   D141       3.14146   0.00000   0.00038   0.00014   0.00051  -3.14122
   D142      -3.13780   0.00000  -0.00024   0.00021  -0.00004  -3.13784
   D143       0.00282  -0.00002   0.00033  -0.00044  -0.00011   0.00271
   D144      -0.00078   0.00000  -0.00021   0.00010  -0.00012  -0.00089
   D145      -3.13623   0.00000   0.00108  -0.00009   0.00099  -3.13524
   D146      -3.14138   0.00002  -0.00080   0.00076  -0.00004  -3.14143
   D147       0.00635   0.00002   0.00050   0.00056   0.00106   0.00741
   D148      -1.26741   0.00003   0.00444   0.00195   0.00639  -1.26103
   D149       0.93787   0.00006   0.00609   0.00251   0.00860   0.94647
   D150       2.93473   0.00003   0.00377   0.00141   0.00518   2.93991
   D151       1.86676   0.00003   0.00287   0.00218   0.00505   1.87182
   D152      -2.21114   0.00006   0.00452   0.00274   0.00726  -2.20387
   D153      -0.21428   0.00003   0.00220   0.00164   0.00385  -0.21044
   D154      -0.39881   0.00003   0.00026   0.00008   0.00034  -0.39847
   D155       2.06171   0.00003   0.00077   0.00060   0.00137   2.06308
   D156       0.89318  -0.00001   0.00095   0.00453   0.00547   0.89865
   D157      -1.45482   0.00003   0.00137   0.00426   0.00563  -1.44919
   D158      -0.59708   0.00001   0.00221  -0.00192   0.00030  -0.59679
   D159      -2.79836  -0.00004   0.00028  -0.00243  -0.00215  -2.80051
   D160       1.48500   0.00001   0.00319  -0.00116   0.00203   1.48702
   D161       1.64794   0.00004   0.00233  -0.00034   0.00199   1.64994
   D162      -0.55333  -0.00001   0.00039  -0.00085  -0.00046  -0.55379
   D163      -2.55316   0.00004   0.00331   0.00042   0.00373  -2.54944
         Item               Value     Threshold  Converged?
 Maximum Force            0.000330     0.000450     YES
 RMS     Force            0.000037     0.000300     YES
 Maximum Displacement     0.042578     0.001800     NO 
 RMS     Displacement     0.004568     0.001200     NO 
 Predicted change in Energy=-3.900824D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.752481   -2.953948    3.034646
      2          6           0       -2.316192   -3.764995    1.780938
      3          6           0       -1.133453   -3.154358    1.082152
      4          6           0       -1.062217   -2.266657    0.021232
      5          7           0        0.194271   -3.322077    1.508378
      6          6           0        1.014266   -2.549791    0.727813
      7          7           0        0.275956   -1.885503   -0.178125
      8          6           0       -4.375820   -0.089505    1.120807
      9          6           0       -5.067075    0.852925    0.110537
     10          6           0       -5.128917    0.271647   -1.330278
     11          6           0       -3.751322   -0.132539   -1.809545
     12          8           0       -2.898803    0.909362   -1.984005
     13          8           0       -3.386754   -1.328163   -1.969083
     14          6           0       -1.603114    3.944756    2.854828
     15          6           0       -1.482138    4.296181    1.345834
     16          6           0       -0.509873    3.410968    0.616094
     17          6           0       -0.679511    2.188466   -0.012291
     18          7           0        0.864705    3.679292    0.518921
     19          6           0        1.475026    2.641800   -0.139648
     20          7           0        0.560890    1.714350   -0.465492
     21          6           0        5.756239    0.222581    2.234973
     22          6           0        6.110329   -0.175662    0.787199
     23          6           0        4.891280   -0.286963   -0.086793
     24          6           0        3.545357   -0.095139    0.183710
     25          7           0        4.937863   -0.631364   -1.446823
     26          6           0        3.662280   -0.641381   -1.950396
     27          7           0        2.794163   -0.317941   -0.980120
     28          1           0       -3.630608   -3.419295    3.497624
     29          1           0       -3.012391   -1.927028    2.760800
     30          1           0       -1.954879   -2.917881    3.788326
     31          1           0       -3.147769   -3.805989    1.069205
     32          1           0       -2.097982   -4.803117    2.068816
     33          1           0       -1.865784   -1.910429   -0.606158
     34          1           0        0.496699   -3.931451    2.258468
     35          1           0        2.084951   -2.498938    0.834457
     36          1           0       -4.853640   -1.078084    1.124490
     37          1           0       -4.438556    0.320764    2.137373
     38          1           0       -3.314453   -0.229730    0.877415
     39          1           0       -6.094982    1.055956    0.439012
     40          1           0       -4.542930    1.817466    0.081142
     41          1           0       -5.769181   -0.615777   -1.358539
     42          1           0       -5.539909    1.027090   -2.010489
     43          1           0       -1.938196    2.909196    2.986203
     44          1           0       -2.331256    4.604962    3.340453
     45          1           0       -0.642734    4.060770    3.373358
     46          1           0       -2.464822    4.194798    0.871361
     47          1           0       -1.191435    5.350185    1.234225
     48          1           0       -1.597670    1.657994   -0.202686
     49          1           0        1.323287    4.517526    0.854121
     50          1           0        2.527248    2.602908   -0.366832
     51          1           0        5.253279    1.196840    2.269289
     52          1           0        5.103886   -0.522818    2.706363
     53          1           0        6.666892    0.296787    2.838590
     54          1           0        6.650010   -1.134082    0.793267
     55          1           0        6.801810    0.567308    0.363017
     56          1           0        3.078658    0.187852    1.112233
     57          1           0        5.778366   -0.837607   -1.973968
     58          1           0        3.412848   -0.874945   -2.973465
     59          8           0       -0.665998   -0.155674   -2.387844
     60          1           0       -1.007536   -1.029019   -2.682075
     61          1           0       -1.923964    0.580790   -2.235434
     62         29           0        0.787733   -0.199476   -1.195536
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1707324      0.0991019      0.0836645
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.1930698982 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20468 LenP2D=   77553.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.52D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000451   -0.000034    0.000256 Ang=  -0.06 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96880631     A.U. after   16 cycles
            NFock= 16  Conv=0.26D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20468 LenP2D=   77553.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000009467   -0.000011405    0.000004563
      3        6          -0.000076836    0.000046764   -0.000002543
      4        6           0.000036466    0.000028332    0.000008960
      5        7           0.000119096   -0.000071685   -0.000078114
      6        6          -0.000093542   -0.000024656    0.000095838
      7        7           0.000076058    0.000032168   -0.000061641
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000015962    0.000065025   -0.000109119
     10        6           0.000011202   -0.000002068    0.000047374
     11        6          -0.000160350   -0.000108483    0.000054645
     12        8          -0.000112052    0.000346390   -0.000112479
     13        8          -0.000042810   -0.000104828    0.000030241
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000005822    0.000002011   -0.000070565
     16        6           0.000051829    0.000041227    0.000022797
     17        6           0.000004048   -0.000043170   -0.000075776
     18        7          -0.000026756   -0.000088241    0.000093984
     19        6           0.000005563    0.000068875    0.000020525
     20        7          -0.000037780   -0.000006186   -0.000109437
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000057211    0.000021990   -0.000050225
     23        6           0.000073578    0.000050095   -0.000136331
     24        6          -0.000045100   -0.000017758   -0.000003404
     25        7          -0.000046811   -0.000007132    0.000046925
     26        6           0.000048457   -0.000004688    0.000000141
     27        7          -0.000023289   -0.000086054    0.000073197
     28        1          -0.000004914    0.000002011    0.000013976
     29        1          -0.000006563   -0.000010385    0.000001465
     30        1          -0.000005810    0.000003085    0.000000997
     31        1          -0.000003166   -0.000000249   -0.000002824
     32        1          -0.000003767    0.000009850   -0.000007581
     33        1          -0.000003954   -0.000001763    0.000022857
     34        1          -0.000013184    0.000018809    0.000015196
     35        1           0.000000711    0.000010964   -0.000013281
     36        1          -0.000049424    0.000014096    0.000012514
     37        1           0.000015683    0.000021452    0.000011647
     38        1          -0.000008570    0.000008482   -0.000021908
     39        1           0.000004587   -0.000025041    0.000048171
     40        1          -0.000011926   -0.000031273    0.000025132
     41        1           0.000025062    0.000014343   -0.000008431
     42        1          -0.000009294    0.000008417   -0.000019136
     43        1          -0.000002588   -0.000013508   -0.000011958
     44        1          -0.000000426   -0.000003444   -0.000000397
     45        1           0.000010643    0.000001168   -0.000007484
     46        1          -0.000004858    0.000000631    0.000012177
     47        1          -0.000003944   -0.000010430    0.000006653
     48        1          -0.000003483    0.000016330    0.000012672
     49        1          -0.000002476    0.000007615   -0.000019715
     50        1          -0.000008538   -0.000005767   -0.000025422
     51        1           0.000011107   -0.000002320    0.000023704
     52        1           0.000016708    0.000022556   -0.000010697
     53        1          -0.000011318    0.000009282    0.000010039
     54        1          -0.000014954   -0.000007692    0.000002616
     55        1          -0.000028464   -0.000044183   -0.000003856
     56        1           0.000004391   -0.000042640    0.000009216
     57        1          -0.000002200   -0.000011333    0.000001001
     58        1          -0.000000374    0.000027482   -0.000010534
     59        8          -0.000183694   -0.000002953   -0.000078094
     60        1           0.000188558   -0.000103861   -0.000073333
     61        1           0.000251837   -0.000102603    0.000163972
     62       29           0.000033999    0.000075308    0.000095023
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000346390 RMS     0.000057891

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000227940 RMS     0.000030548
 Search for a local minimum.
 Step number  32 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29   30
                                                     31   32
 DE= -5.18D-06 DEPred=-3.90D-06 R= 1.33D+00
 TightC=F SS=  1.41D+00  RLast= 3.62D-02 DXNew= 2.7192D+00 1.0848D-01
 Trust test= 1.33D+00 RLast= 3.62D-02 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00164   0.00241   0.00270   0.00293   0.00305
     Eigenvalues ---    0.00335   0.00340   0.00434   0.00566   0.00830
     Eigenvalues ---    0.01121   0.01213   0.01579   0.01640   0.01676
     Eigenvalues ---    0.01726   0.01860   0.01962   0.02049   0.02249
     Eigenvalues ---    0.02271   0.02305   0.02327   0.02376   0.02403
     Eigenvalues ---    0.02435   0.02497   0.02522   0.02541   0.02657
     Eigenvalues ---    0.02718   0.02735   0.02777   0.03305   0.03498
     Eigenvalues ---    0.03706   0.03896   0.03966   0.04098   0.04200
     Eigenvalues ---    0.04290   0.04450   0.04638   0.04911   0.05196
     Eigenvalues ---    0.05373   0.05415   0.05455   0.05472   0.05475
     Eigenvalues ---    0.05484   0.05525   0.05560   0.05588   0.05592
     Eigenvalues ---    0.05607   0.06375   0.07921   0.08615   0.08860
     Eigenvalues ---    0.09101   0.09438   0.09494   0.09627   0.10381
     Eigenvalues ---    0.10947   0.12197   0.12345   0.12622   0.12865
     Eigenvalues ---    0.12907   0.13041   0.13216   0.14299   0.14870
     Eigenvalues ---    0.15532   0.15782   0.15910   0.15978   0.15983
     Eigenvalues ---    0.15989   0.15993   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16003   0.16004   0.16012   0.16016
     Eigenvalues ---    0.16028   0.16032   0.16084   0.16132   0.16275
     Eigenvalues ---    0.16348   0.16483   0.17973   0.18839   0.19746
     Eigenvalues ---    0.21272   0.21883   0.22356   0.22500   0.22731
     Eigenvalues ---    0.22863   0.22941   0.22968   0.23418   0.23825
     Eigenvalues ---    0.24390   0.24698   0.24903   0.25172   0.25378
     Eigenvalues ---    0.27984   0.28725   0.29193   0.29534   0.30026
     Eigenvalues ---    0.30994   0.31713   0.32174   0.33191   0.33841
     Eigenvalues ---    0.35300   0.37044   0.37141   0.37195   0.37210
     Eigenvalues ---    0.37218   0.37228   0.37229   0.37229   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37231
     Eigenvalues ---    0.37231   0.37232   0.37233   0.37234   0.37237
     Eigenvalues ---    0.37244   0.37264   0.37275   0.37323   0.37339
     Eigenvalues ---    0.37481   0.37549   0.37655   0.39226   0.43188
     Eigenvalues ---    0.43640   0.43853   0.46935   0.47056   0.47246
     Eigenvalues ---    0.47688   0.47694   0.47703   0.50457   0.50748
     Eigenvalues ---    0.51090   0.57053   0.58270   0.58623   0.59766
     Eigenvalues ---    0.59847   0.59975   0.73532   0.747811000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-8.06010365D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.29363    0.06292   -0.47204   -0.02581    0.14131
 Iteration  1 RMS(Cart)=  0.00312199 RMS(Int)=  0.00000453
 Iteration  2 RMS(Cart)=  0.00000667 RMS(Int)=  0.00000162
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000162
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041  -0.00003   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069   0.00000   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175   0.00002   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799  -0.00004   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808   0.00004   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00000   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345   0.00001   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351  -0.00004   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787  -0.00007   0.00000   0.00000   0.00000   3.83787
   X21       10.66071   0.00003   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708  -0.00002   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703  -0.00009   0.00000   0.00000   0.00000   4.16703
    R1        2.93968  -0.00001  -0.00009   0.00003  -0.00006   2.93962
    R2        2.07182   0.00001   0.00002   0.00001   0.00002   2.07184
    R3        2.06760  -0.00001  -0.00002   0.00001  -0.00001   2.06759
    R4        2.07483   0.00000  -0.00002   0.00001   0.00000   2.07483
    R5        2.84091   0.00000  -0.00004   0.00003  -0.00001   2.84091
    R6        2.06989   0.00000   0.00000  -0.00001  -0.00001   2.06988
    R7        2.07714  -0.00001   0.00001  -0.00002  -0.00001   2.07713
    R8        2.61755  -0.00001  -0.00013   0.00001  -0.00012   2.61744
    R9        2.65414   0.00005   0.00015   0.00004   0.00019   2.65433
   R10        2.65621  -0.00001   0.00005   0.00002   0.00008   2.65629
   R11        2.04076  -0.00001  -0.00002   0.00003   0.00001   2.04077
   R12        2.58975  -0.00007   0.00002  -0.00007  -0.00004   2.58971
   R13        1.91361   0.00000   0.00000   0.00000   0.00000   1.91361
   R14        2.54033   0.00002  -0.00004   0.00004   0.00001   2.54034
   R15        2.03558   0.00000   0.00001   0.00001   0.00002   2.03560
   R16        3.84490  -0.00005   0.00054  -0.00068  -0.00014   3.84476
   R17        2.91940   0.00000   0.00015  -0.00002   0.00013   2.91953
   R18        2.07493   0.00001   0.00011  -0.00003   0.00008   2.07500
   R19        2.07497   0.00002   0.00004   0.00002   0.00006   2.07503
   R20        2.07475  -0.00001   0.00016  -0.00011   0.00005   2.07479
   R21        2.93830  -0.00003  -0.00027   0.00012  -0.00015   2.93815
   R22        2.07501   0.00000   0.00002  -0.00003  -0.00001   2.07500
   R23        2.07520  -0.00004  -0.00008  -0.00001  -0.00010   2.07510
   R24        2.86019   0.00001   0.00000   0.00006   0.00006   2.86025
   R25        2.06859  -0.00003   0.00005  -0.00006   0.00000   2.06858
   R26        2.07207   0.00002   0.00010  -0.00005   0.00006   2.07213
   R27        2.56529   0.00021   0.00036   0.00015   0.00051   2.56580
   R28        2.38126   0.00014  -0.00029   0.00011  -0.00019   2.38107
   R29        2.00123   0.00023   0.00021   0.00049   0.00070   2.00193
   R30        4.72753   0.00012   0.00332   0.00771   0.01103   4.73856
   R31        2.93681   0.00005   0.00013   0.00006   0.00018   2.93699
   R32        2.07175   0.00001   0.00009  -0.00003   0.00006   2.07181
   R33        2.07172   0.00000   0.00004  -0.00003   0.00001   2.07173
   R34        2.07411   0.00001   0.00008  -0.00003   0.00006   2.07416
   R35        2.84177   0.00002   0.00006  -0.00001   0.00006   2.84183
   R36        2.07102   0.00000   0.00000  -0.00002  -0.00002   2.07100
   R37        2.07688  -0.00001  -0.00002  -0.00001  -0.00003   2.07686
   R38        2.61722   0.00005   0.00004   0.00004   0.00008   2.61731
   R39        2.65297  -0.00004  -0.00007  -0.00003  -0.00009   2.65288
   R40        2.65153   0.00000  -0.00001   0.00003   0.00001   2.65154
   R41        2.03588  -0.00001   0.00005  -0.00002   0.00003   2.03592
   R42        2.59285  -0.00003  -0.00003  -0.00007  -0.00009   2.59276
   R43        1.91347   0.00000   0.00000   0.00000   0.00000   1.91347
   R44        2.53673   0.00001  -0.00003   0.00005   0.00002   2.53675
   R45        2.03556   0.00000  -0.00002  -0.00001  -0.00002   2.03553
   R46        3.89447  -0.00001  -0.00045  -0.00025  -0.00069   3.89377
   R47        2.91534   0.00012   0.00007   0.00013   0.00020   2.91554
   R48        2.07296  -0.00001   0.00009  -0.00006   0.00003   2.07299
   R49        2.07302  -0.00003  -0.00002  -0.00002  -0.00004   2.07298
   R50        2.06936   0.00000   0.00003  -0.00001   0.00001   2.06937
   R51        2.84235   0.00004   0.00012   0.00001   0.00013   2.84247
   R52        2.07858   0.00000   0.00004  -0.00002   0.00002   2.07860
   R53        2.07877  -0.00004  -0.00014   0.00000  -0.00014   2.07863
   R54        2.61949   0.00004  -0.00003   0.00006   0.00003   2.61952
   R55        2.65267  -0.00004   0.00002  -0.00006  -0.00004   2.65263
   R56        2.65130  -0.00002   0.00007  -0.00004   0.00004   2.65134
   R57        2.03534  -0.00001  -0.00001   0.00000   0.00000   2.03533
   R58        2.59161  -0.00002   0.00000  -0.00002  -0.00003   2.59159
   R59        1.91494   0.00000  -0.00001   0.00001   0.00000   1.91494
   R60        2.53511   0.00002  -0.00005   0.00004  -0.00001   2.53509
   R61        2.03831   0.00000   0.00001   0.00000   0.00000   2.03832
   R62        3.81996   0.00002   0.00052   0.00007   0.00059   3.82055
   R63        1.85728   0.00005   0.00007  -0.00009  -0.00002   1.85726
   R64        2.76965  -0.00002   0.00023   0.00050   0.00074   2.77039
   R65        3.55392   0.00007   0.00027   0.00036   0.00063   3.55455
    A1        1.92162   0.00001  -0.00014   0.00011  -0.00003   1.92160
    A2        1.93291   0.00000   0.00010  -0.00008   0.00001   1.93293
    A3        1.94616   0.00001   0.00010   0.00002   0.00012   1.94628
    A4        1.88999  -0.00001  -0.00001  -0.00003  -0.00003   1.88996
    A5        1.88169  -0.00001   0.00001  -0.00007  -0.00005   1.88164
    A6        1.88972   0.00000  -0.00007   0.00005  -0.00003   1.88969
    A7        1.96437  -0.00003   0.00036  -0.00019   0.00018   1.96455
    A8        1.90738   0.00001  -0.00009   0.00004  -0.00006   1.90732
    A9        1.91454   0.00001   0.00002   0.00002   0.00003   1.91457
   A10        1.88647   0.00001   0.00005  -0.00010  -0.00006   1.88641
   A11        1.92749   0.00001  -0.00038   0.00025  -0.00013   1.92735
   A12        1.86038   0.00000   0.00002   0.00000   0.00003   1.86040
   A13        2.28735   0.00002   0.00032  -0.00012   0.00019   2.28754
   A14        2.15815  -0.00001  -0.00021   0.00015  -0.00007   2.15809
   A15        1.83418  -0.00002   0.00000  -0.00005  -0.00005   1.83413
   A16        1.90856   0.00002   0.00004   0.00004   0.00009   1.90864
   A17        2.23712  -0.00003   0.00003  -0.00014  -0.00010   2.23702
   A18        2.13714   0.00001  -0.00007   0.00010   0.00003   2.13717
   A19        1.90233   0.00000  -0.00006   0.00003  -0.00003   1.90230
   A20        2.18827  -0.00001  -0.00006  -0.00001  -0.00007   2.18820
   A21        2.19237   0.00001   0.00011  -0.00001   0.00010   2.19247
   A22        1.91102   0.00003   0.00003   0.00003   0.00006   1.91108
   A23        2.17117   0.00000  -0.00002   0.00007   0.00004   2.17121
   A24        2.20099  -0.00003  -0.00001  -0.00010  -0.00011   2.20088
   A25        1.86846  -0.00002  -0.00002  -0.00005  -0.00007   1.86840
   A26        2.13542  -0.00006  -0.00093  -0.00043  -0.00136   2.13406
   A27        2.22476   0.00008   0.00031   0.00011   0.00042   2.22517
   A28        1.93555  -0.00003   0.00014  -0.00014   0.00000   1.93555
   A29        1.93043   0.00000   0.00015  -0.00014   0.00001   1.93044
   A30        1.94496  -0.00002  -0.00016   0.00005  -0.00011   1.94486
   A31        1.88435   0.00001  -0.00013   0.00005  -0.00009   1.88426
   A32        1.88225   0.00004   0.00003   0.00016   0.00019   1.88244
   A33        1.88409   0.00001  -0.00004   0.00004  -0.00001   1.88409
   A34        1.97764  -0.00004  -0.00032   0.00002  -0.00030   1.97734
   A35        1.91350  -0.00003   0.00010  -0.00031  -0.00021   1.91329
   A36        1.91745   0.00000  -0.00008  -0.00002  -0.00010   1.91735
   A37        1.88503   0.00006   0.00019   0.00018   0.00037   1.88540
   A38        1.89920   0.00000   0.00004   0.00005   0.00009   1.89929
   A39        1.86754   0.00000   0.00009   0.00009   0.00019   1.86773
   A40        1.93591  -0.00005   0.00005  -0.00021  -0.00016   1.93575
   A41        1.92864   0.00003   0.00008   0.00006   0.00014   1.92878
   A42        1.90942   0.00000   0.00019   0.00001   0.00020   1.90961
   A43        1.88357   0.00000  -0.00008   0.00003  -0.00005   1.88352
   A44        1.90573   0.00002  -0.00009   0.00001  -0.00008   1.90565
   A45        1.89999  -0.00001  -0.00016   0.00010  -0.00006   1.89994
   A46        1.99033  -0.00006  -0.00019  -0.00018  -0.00037   1.98996
   A47        2.16132   0.00006   0.00048  -0.00017   0.00031   2.16163
   A48        2.12972   0.00001  -0.00027   0.00030   0.00004   2.12976
   A49        1.95032  -0.00014  -0.00026   0.00026   0.00000   1.95032
   A50        1.76988   0.00005   0.00048  -0.00060  -0.00011   1.76977
   A51        1.93237  -0.00002   0.00002  -0.00007  -0.00005   1.93231
   A52        1.92371   0.00001   0.00006  -0.00001   0.00005   1.92376
   A53        1.94627  -0.00001   0.00000  -0.00006  -0.00006   1.94620
   A54        1.88888   0.00001   0.00000   0.00003   0.00003   1.88892
   A55        1.88669   0.00001  -0.00008   0.00008   0.00000   1.88669
   A56        1.88413   0.00001   0.00000   0.00004   0.00004   1.88417
   A57        1.96969   0.00001  -0.00018   0.00004  -0.00014   1.96955
   A58        1.90674   0.00000   0.00013   0.00002   0.00015   1.90689
   A59        1.91352  -0.00001   0.00002  -0.00014  -0.00012   1.91340
   A60        1.89145   0.00001   0.00000   0.00007   0.00007   1.89152
   A61        1.92222   0.00000   0.00003  -0.00003   0.00000   1.92223
   A62        1.85660   0.00000   0.00001   0.00005   0.00006   1.85665
   A63        2.29238   0.00002  -0.00006   0.00014   0.00008   2.29246
   A64        2.15810  -0.00001  -0.00003  -0.00012  -0.00014   2.15796
   A65        1.83095  -0.00001   0.00004  -0.00001   0.00002   1.83097
   A66        1.91402  -0.00001  -0.00006  -0.00002  -0.00008   1.91394
   A67        2.23852  -0.00001  -0.00015   0.00005  -0.00010   2.23842
   A68        2.12933   0.00002   0.00020  -0.00001   0.00019   2.12952
   A69        1.90099   0.00002  -0.00001   0.00005   0.00004   1.90103
   A70        2.18798  -0.00001   0.00001  -0.00002  -0.00002   2.18796
   A71        2.19371  -0.00001  -0.00001  -0.00004  -0.00005   2.19366
   A72        1.91348   0.00001   0.00001  -0.00002  -0.00001   1.91347
   A73        2.16886   0.00001   0.00003   0.00006   0.00008   2.16895
   A74        2.20070  -0.00002  -0.00004  -0.00002  -0.00006   2.20064
   A75        1.86518  -0.00001   0.00002   0.00000   0.00002   1.86520
   A76        2.12412   0.00002   0.00013   0.00048   0.00061   2.12472
   A77        2.28186  -0.00001  -0.00004  -0.00052  -0.00056   2.28130
   A78        1.94320   0.00003   0.00013  -0.00001   0.00012   1.94333
   A79        1.94373   0.00000  -0.00011   0.00006  -0.00006   1.94367
   A80        1.92188   0.00002   0.00003   0.00000   0.00003   1.92191
   A81        1.89377  -0.00001  -0.00005   0.00002  -0.00003   1.89373
   A82        1.87954  -0.00002  -0.00021   0.00013  -0.00009   1.87946
   A83        1.87938  -0.00001   0.00022  -0.00020   0.00002   1.87940
   A84        1.95885   0.00004   0.00004   0.00005   0.00009   1.95894
   A85        1.90961  -0.00001  -0.00015  -0.00004  -0.00019   1.90942
   A86        1.90901   0.00001   0.00016   0.00006   0.00022   1.90923
   A87        1.91388  -0.00002  -0.00009  -0.00005  -0.00014   1.91374
   A88        1.91280  -0.00002  -0.00001  -0.00004  -0.00005   1.91275
   A89        1.85690   0.00000   0.00005   0.00001   0.00006   1.85696
   A90        2.29604  -0.00002  -0.00005  -0.00002  -0.00006   2.29597
   A91        2.15825   0.00003   0.00006   0.00002   0.00008   2.15832
   A92        1.82889  -0.00001  -0.00001   0.00000  -0.00001   1.82888
   A93        1.91348   0.00001   0.00002  -0.00001   0.00001   1.91349
   A94        2.24634  -0.00001  -0.00011   0.00001  -0.00010   2.24624
   A95        2.12334   0.00000   0.00009   0.00000   0.00009   2.12343
   A96        1.90359   0.00001  -0.00001   0.00002   0.00001   1.90360
   A97        2.19133   0.00000  -0.00004   0.00003  -0.00001   2.19132
   A98        2.18826  -0.00001   0.00004  -0.00005  -0.00001   2.18826
   A99        1.91193   0.00001   0.00004   0.00000   0.00004   1.91197
   A100       2.17117   0.00000   0.00000   0.00001   0.00001   2.17118
   A101       2.20009  -0.00001  -0.00004  -0.00001  -0.00005   2.20004
   A102       1.86688  -0.00002  -0.00004  -0.00001  -0.00005   1.86684
   A103       2.22753   0.00002  -0.00004   0.00014   0.00010   2.22763
   A104       2.18875   0.00000   0.00008  -0.00013  -0.00005   2.18869
   A105       1.75115   0.00007   0.00110   0.00123   0.00234   1.75349
   A106       2.02386  -0.00004  -0.00115  -0.00043  -0.00159   2.02227
   A107       2.22590  -0.00003  -0.00018  -0.00032  -0.00050   2.22540
   A108       1.92989  -0.00006  -0.00141  -0.00256  -0.00396   1.92593
   A109       2.89887   0.00009   0.00117   0.00044   0.00162   2.90049
   A110       2.17089   0.00002   0.00054   0.00044   0.00099   2.17187
   A111       1.71916  -0.00002   0.00043   0.00062   0.00104   1.72020
   A112       1.71317   0.00000   0.00001  -0.00025  -0.00025   1.71292
   A113       1.69706   0.00002  -0.00082  -0.00005  -0.00087   1.69619
   A114       1.68894  -0.00002   0.00026   0.00005   0.00031   1.68925
   A115       2.56108   0.00001  -0.00020  -0.00066  -0.00086   2.56022
    D1        3.11716   0.00001   0.00022   0.00033   0.00055   3.11771
    D2        1.02111   0.00000  -0.00001   0.00056   0.00055   1.02166
    D3       -1.01262   0.00000   0.00000   0.00053   0.00053  -1.01208
    D4        1.02742   0.00001   0.00026   0.00035   0.00060   1.02802
    D5       -1.06863   0.00000   0.00003   0.00058   0.00060  -1.06803
    D6       -3.10236   0.00000   0.00004   0.00054   0.00058  -3.10178
    D7       -1.07816   0.00001   0.00022   0.00033   0.00055  -1.07761
    D8        3.10898   0.00000  -0.00001   0.00056   0.00054   3.10952
    D9        1.07525   0.00000   0.00000   0.00053   0.00053   1.07578
   D10       -1.63647  -0.00001  -0.00050  -0.00173  -0.00223  -1.63870
   D11        1.40127   0.00000   0.00095  -0.00203  -0.00108   1.40019
   D12        0.47162  -0.00001  -0.00036  -0.00187  -0.00223   0.46939
   D13       -2.77383   0.00000   0.00109  -0.00217  -0.00108  -2.77491
   D14        2.50054   0.00000  -0.00051  -0.00179  -0.00231   2.49824
   D15       -0.74490   0.00000   0.00094  -0.00210  -0.00115  -0.74606
   D16        3.03487  -0.00001   0.00117  -0.00046   0.00071   3.03558
   D17       -0.13548  -0.00001   0.00126  -0.00027   0.00098  -0.13449
   D18       -0.01723  -0.00001  -0.00007  -0.00021  -0.00028  -0.01751
   D19        3.09561  -0.00001   0.00002  -0.00002  -0.00001   3.09561
   D20       -3.05329   0.00002  -0.00098   0.00072  -0.00026  -3.05356
   D21        0.10972  -0.00001  -0.00063   0.00006  -0.00057   0.10914
   D22        0.00725   0.00003   0.00018   0.00047   0.00065   0.00790
   D23       -3.11293  -0.00001   0.00052  -0.00018   0.00034  -3.11259
   D24        0.02117  -0.00001  -0.00006  -0.00013  -0.00019   0.02098
   D25       -2.79507  -0.00002   0.00166   0.00090   0.00255  -2.79252
   D26       -3.09364  -0.00001  -0.00015  -0.00030  -0.00045  -3.09408
   D27        0.37330  -0.00002   0.00157   0.00073   0.00229   0.37560
   D28        0.00584  -0.00003  -0.00022  -0.00058  -0.00080   0.00504
   D29       -3.13061  -0.00002   0.00036  -0.00019   0.00017  -3.13044
   D30        3.12595   0.00000  -0.00057   0.00008  -0.00049   3.12546
   D31       -0.01050   0.00002   0.00001   0.00047   0.00048  -0.01002
   D32       -0.01636   0.00002   0.00017   0.00043   0.00061  -0.01575
   D33        2.77808   0.00001  -0.00196  -0.00080  -0.00276   2.77532
   D34        3.11998   0.00001  -0.00042   0.00004  -0.00038   3.11960
   D35       -0.36876  -0.00001  -0.00256  -0.00119  -0.00375  -0.37252
   D36        1.27176  -0.00004  -0.00102  -0.00146  -0.00248   1.26928
   D37        3.10201  -0.00002  -0.00155  -0.00091  -0.00246   3.09955
   D38       -0.54384  -0.00002  -0.00153  -0.00148  -0.00300  -0.54684
   D39       -1.47460  -0.00003   0.00120  -0.00015   0.00105  -1.47355
   D40        0.35565  -0.00001   0.00068   0.00039   0.00107   0.35672
   D41        2.99298  -0.00002   0.00070  -0.00017   0.00053   2.99351
   D42       -0.96016  -0.00004  -0.00379   0.00000  -0.00379  -0.96395
   D43        1.14707  -0.00001  -0.00369   0.00003  -0.00367   1.14340
   D44       -3.08846  -0.00002  -0.00357  -0.00006  -0.00363  -3.09209
   D45       -3.05027  -0.00003  -0.00382   0.00012  -0.00369  -3.05397
   D46       -0.94304   0.00000  -0.00372   0.00015  -0.00357  -0.94661
   D47        1.10461  -0.00001  -0.00359   0.00006  -0.00353   1.10109
   D48        1.13693  -0.00002  -0.00376   0.00014  -0.00362   1.13331
   D49       -3.03902   0.00000  -0.00366   0.00017  -0.00350  -3.04252
   D50       -0.99137  -0.00001  -0.00354   0.00008  -0.00346  -0.99482
   D51       -0.94225   0.00000  -0.00008  -0.00046  -0.00054  -0.94279
   D52        1.14595  -0.00001  -0.00010  -0.00051  -0.00061   1.14535
   D53       -3.04557   0.00001  -0.00012  -0.00035  -0.00047  -3.04604
   D54       -3.06551   0.00002  -0.00014  -0.00020  -0.00034  -3.06585
   D55       -0.97731   0.00001  -0.00015  -0.00026  -0.00041  -0.97772
   D56        1.11435   0.00003  -0.00018  -0.00009  -0.00027   1.11408
   D57        1.19620  -0.00002  -0.00037  -0.00044  -0.00081   1.19540
   D58       -2.99878  -0.00002  -0.00039  -0.00049  -0.00088  -2.99965
   D59       -0.90712  -0.00001  -0.00041  -0.00033  -0.00074  -0.90785
   D60       -1.16308   0.00003   0.00199  -0.00080   0.00120  -1.16188
   D61        1.91485   0.00002   0.00239  -0.00157   0.00083   1.91568
   D62        3.00514   0.00001   0.00192  -0.00077   0.00115   3.00629
   D63       -0.20012   0.00000   0.00232  -0.00153   0.00078  -0.19933
   D64        0.94243   0.00001   0.00220  -0.00091   0.00129   0.94372
   D65       -2.26283   0.00000   0.00260  -0.00168   0.00092  -2.26191
   D66        3.05301  -0.00002  -0.00041  -0.00026  -0.00067   3.05234
   D67       -0.02621  -0.00001  -0.00083   0.00051  -0.00032  -0.02653
   D68       -3.10886  -0.00001   0.00019  -0.00014   0.00005  -3.10881
   D69       -0.03585  -0.00003   0.00062  -0.00099  -0.00036  -0.03622
   D70       -0.52750   0.00003   0.00123  -0.00137  -0.00014  -0.52764
   D71        0.38659   0.00001  -0.00141   0.00185   0.00044   0.38703
   D72       -1.03819   0.00000   0.00051   0.00044   0.00095  -1.03725
   D73        1.06716   0.00001   0.00048   0.00057   0.00105   1.06821
   D74        3.09539   0.00000   0.00057   0.00056   0.00113   3.09652
   D75       -3.12755   0.00000   0.00046   0.00045   0.00091  -3.12664
   D76       -1.02220   0.00001   0.00043   0.00058   0.00101  -1.02119
   D77        1.00603   0.00000   0.00053   0.00057   0.00109   1.00712
   D78        1.06325  -0.00001   0.00042   0.00045   0.00087   1.06412
   D79       -3.11458   0.00000   0.00039   0.00058   0.00097  -3.11361
   D80       -1.08635   0.00000   0.00049   0.00057   0.00105  -1.08530
   D81        1.53443   0.00002   0.00043   0.00209   0.00252   1.53694
   D82       -1.53354   0.00002   0.00145   0.00187   0.00331  -1.53022
   D83       -0.57964   0.00001   0.00038   0.00199   0.00237  -0.57727
   D84        2.63558   0.00001   0.00140   0.00177   0.00317   2.63875
   D85       -2.60400   0.00000   0.00035   0.00191   0.00226  -2.60174
   D86        0.61122   0.00000   0.00137   0.00169   0.00306   0.61428
   D87       -3.06493   0.00000   0.00088  -0.00019   0.00069  -3.06424
   D88        0.13154  -0.00001   0.00088  -0.00041   0.00047   0.13201
   D89        0.01325   0.00000   0.00000   0.00000   0.00000   0.01325
   D90       -3.07346  -0.00002   0.00000  -0.00022  -0.00023  -3.07369
   D91        3.07951   0.00001  -0.00069   0.00054  -0.00015   3.07936
   D92       -0.09459  -0.00001  -0.00106   0.00016  -0.00090  -0.09550
   D93       -0.00490   0.00001   0.00011   0.00036   0.00046  -0.00444
   D94        3.10418  -0.00001  -0.00026  -0.00002  -0.00029   3.10389
   D95       -0.01692  -0.00002  -0.00010  -0.00036  -0.00046  -0.01738
   D96        2.97526  -0.00004   0.00060  -0.00068  -0.00008   2.97518
   D97        3.07386   0.00000  -0.00011  -0.00015  -0.00026   3.07360
   D98       -0.21714  -0.00002   0.00059  -0.00047   0.00012  -0.21703
   D99       -0.00557  -0.00002  -0.00017  -0.00060  -0.00078  -0.00635
   D100       3.11923  -0.00001  -0.00007  -0.00003  -0.00010   3.11913
   D101      -3.11452   0.00000   0.00020  -0.00022  -0.00003  -3.11454
   D102       0.01028   0.00001   0.00030   0.00035   0.00066   0.01093
   D103       0.01359   0.00003   0.00017   0.00059   0.00076   0.01435
   D104      -2.96006   0.00004  -0.00064   0.00082   0.00018  -2.95988
   D105      -3.11082   0.00001   0.00006   0.00000   0.00006  -3.11077
   D106       0.19871   0.00003  -0.00075   0.00023  -0.00052   0.19819
   D107      -0.96357   0.00001  -0.00163   0.00009  -0.00154  -0.96511
   D108      -2.80506   0.00001  -0.00173  -0.00079  -0.00252  -2.80759
   D109       0.86441   0.00000  -0.00126  -0.00006  -0.00132   0.86309
   D110       1.98889  -0.00001  -0.00073  -0.00023  -0.00096   1.98792
   D111       0.14739  -0.00001  -0.00083  -0.00111  -0.00194   0.14545
   D112      -2.46632  -0.00002  -0.00037  -0.00037  -0.00074  -2.46706
   D113      -1.05483  -0.00001   0.00141  -0.00074   0.00068  -1.05415
   D114       3.09971   0.00000   0.00160  -0.00069   0.00092   3.10063
   D115       1.07204   0.00000   0.00153  -0.00071   0.00083   1.07286
   D116       1.06132  -0.00001   0.00136  -0.00068   0.00068   1.06200
   D117      -1.06733   0.00000   0.00155  -0.00063   0.00092  -1.06640
   D118      -3.09499   0.00000   0.00148  -0.00065   0.00083  -3.09417
   D119      -3.13828  -0.00001   0.00158  -0.00089   0.00069  -3.13759
   D120       1.01626   0.00000   0.00177  -0.00084   0.00093   1.01719
   D121      -1.01141   0.00000   0.00170  -0.00086   0.00084  -1.01057
   D122       0.00195  -0.00001  -0.00085  -0.00417  -0.00502  -0.00307
   D123       3.13834   0.00001  -0.00139  -0.00318  -0.00457   3.13377
   D124       2.12817  -0.00001  -0.00108  -0.00422  -0.00530   2.12287
   D125      -1.01862   0.00001  -0.00162  -0.00322  -0.00484  -1.02347
   D126      -2.12275  -0.00004  -0.00108  -0.00425  -0.00533  -2.12808
   D127       1.01364  -0.00002  -0.00162  -0.00326  -0.00487   1.00877
   D128       3.13790  -0.00001  -0.00075   0.00027  -0.00049   3.13741
   D129       0.00442   0.00000  -0.00094   0.00083  -0.00011   0.00431
   D130       0.00078  -0.00003  -0.00029  -0.00059  -0.00088  -0.00010
   D131      -3.13270  -0.00002  -0.00048  -0.00003  -0.00050  -3.13320
   D132      -3.13889   0.00001   0.00067  -0.00021   0.00047  -3.13843
   D133       0.00036  -0.00001   0.00070  -0.00052   0.00018   0.00054
   D134      -0.00132   0.00003   0.00026   0.00056   0.00082  -0.00051
   D135       3.13793   0.00001   0.00028   0.00025   0.00053   3.13846
   D136       0.00005   0.00002   0.00022   0.00040   0.00062   0.00067
   D137       3.13418   0.00003  -0.00028   0.00089   0.00061   3.13479
   D138       3.13420   0.00001   0.00039  -0.00011   0.00028   3.13448
   D139      -0.01485   0.00003  -0.00011   0.00037   0.00027  -0.01458
   D140       0.00142  -0.00002  -0.00013  -0.00033  -0.00046   0.00095
   D141      -3.14122  -0.00003  -0.00023  -0.00057  -0.00080   3.14117
   D142      -3.13784   0.00000  -0.00016  -0.00002  -0.00018  -3.13802
   D143       0.00271  -0.00001  -0.00025  -0.00026  -0.00051   0.00220
   D144      -0.00089   0.00000  -0.00005  -0.00004  -0.00009  -0.00099
   D145      -3.13524  -0.00002   0.00043  -0.00051  -0.00008  -3.13532
   D146      -3.14143   0.00001   0.00004   0.00020   0.00025  -3.14118
   D147       0.00741   0.00000   0.00053  -0.00027   0.00026   0.00767
   D148      -1.26103  -0.00001   0.00205   0.00134   0.00339  -1.25764
   D149       0.94647   0.00001   0.00251   0.00195   0.00446   0.95092
   D150       2.93991   0.00001   0.00146   0.00142   0.00287   2.94278
   D151       1.87182   0.00001   0.00147   0.00191   0.00337   1.87519
   D152      -2.20387   0.00003   0.00192   0.00252   0.00444  -2.19943
   D153      -0.21044   0.00003   0.00087   0.00199   0.00286  -0.20758
   D154      -0.39847   0.00001   0.00139  -0.00120   0.00019  -0.39828
   D155       2.06308   0.00000   0.00122  -0.00081   0.00040   2.06348
   D156       0.89865  -0.00001  -0.00143   0.00318   0.00175   0.90040
   D157      -1.44919   0.00000  -0.00079   0.00267   0.00188  -1.44731
   D158      -0.59679  -0.00001  -0.00085  -0.00101  -0.00185  -0.59864
   D159      -2.80051  -0.00002  -0.00148  -0.00142  -0.00290  -2.80341
   D160       1.48702  -0.00003  -0.00014  -0.00086  -0.00100   1.48602
   D161       1.64994   0.00003  -0.00069   0.00017  -0.00051   1.64942
   D162      -0.55379   0.00001  -0.00132  -0.00024  -0.00156  -0.55535
   D163      -2.54944   0.00000   0.00002   0.00032   0.00034  -2.54910
         Item               Value     Threshold  Converged?
 Maximum Force            0.000228     0.000450     YES
 RMS     Force            0.000030     0.000300     YES
 Maximum Displacement     0.020698     0.001800     NO 
 RMS     Displacement     0.003122     0.001200     NO 
 Predicted change in Energy=-2.052355D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.753681   -2.949890    3.036560
      2          6           0       -2.320203   -3.760881    1.781880
      3          6           0       -1.136469   -3.152694    1.082648
      4          6           0       -1.063513   -2.266204    0.020914
      5          7           0        0.191123   -3.323115    1.508551
      6          6           0        1.012479   -2.552841    0.727470
      7          7           0        0.275446   -1.888031   -0.179131
      8          6           0       -4.375229   -0.085478    1.121158
      9          6           0       -5.065996    0.856489    0.110018
     10          6           0       -5.129527    0.272866   -1.329689
     11          6           0       -3.752545   -0.133187   -1.809240
     12          8           0       -2.899098    0.908165   -1.984559
     13          8           0       -3.388947   -1.329115   -1.967915
     14          6           0       -1.600115    3.948017    2.853108
     15          6           0       -1.480003    4.297257    1.343439
     16          6           0       -0.508262    3.410713    0.614558
     17          6           0       -0.678906    2.188452   -0.014123
     18          7           0        0.866860    3.676790    0.519622
     19          6           0        1.476496    2.638651   -0.138459
     20          7           0        0.561497    1.712385   -0.465291
     21          6           0        5.756989    0.221039    2.235424
     22          6           0        6.110848   -0.177782    0.787642
     23          6           0        4.891821   -0.287782   -0.086662
     24          6           0        3.545600   -0.099402    0.184866
     25          7           0        4.938673   -0.627200   -1.447911
     26          6           0        3.663086   -0.636723   -1.951445
     27          7           0        2.794600   -0.318277   -0.979857
     28          1           0       -3.632289   -3.413864    3.500035
     29          1           0       -3.011881   -1.922281    2.763704
     30          1           0       -1.955367   -2.915866    3.789579
     31          1           0       -3.152386   -3.799216    1.070714
     32          1           0       -2.104280   -4.799773    2.068675
     33          1           0       -1.866532   -1.908736   -0.606479
     34          1           0        0.492389   -3.932707    2.258931
     35          1           0        2.083332   -2.504300    0.833614
     36          1           0       -4.856857   -1.072224    1.129417
     37          1           0       -4.433327    0.328163    2.136667
     38          1           0       -3.315112   -0.230356    0.874942
     39          1           0       -6.093291    1.061374    0.439240
     40          1           0       -4.540399    1.820123    0.078782
     41          1           0       -5.770452   -0.614137   -1.356049
     42          1           0       -5.540405    1.027405   -2.011019
     43          1           0       -1.934362    2.912366    2.986142
     44          1           0       -2.328534    4.608409    3.338076
     45          1           0       -0.639544    4.065503    3.371016
     46          1           0       -2.462940    4.195482    0.869598
     47          1           0       -1.189026    5.351002    1.230260
     48          1           0       -1.597683    1.659474   -0.205786
     49          1           0        1.326210    4.514385    0.855366
     50          1           0        2.528966    2.598113   -0.364139
     51          1           0        5.254534    1.195579    2.269643
     52          1           0        5.104268   -0.523915    2.706961
     53          1           0        6.667688    0.294931    2.839025
     54          1           0        6.649180   -1.136971    0.794065
     55          1           0        6.803338    0.564084    0.363362
     56          1           0        3.078681    0.178987    1.114667
     57          1           0        5.779377   -0.830428   -1.975902
     58          1           0        3.413890   -0.866154   -2.975508
     59          8           0       -0.665410   -0.157344   -2.388474
     60          1           0       -1.004296   -1.031337   -2.683819
     61          1           0       -1.924103    0.578563   -2.235608
     62         29           0        0.787732   -0.201273   -1.194927
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1707654      0.0990811      0.0836591
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.1354311723 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20467 LenP2D=   77547.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.52D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000149   -0.000001    0.000215 Ang=   0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96880951     A.U. after   16 cycles
            NFock= 16  Conv=0.24D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20467 LenP2D=   77547.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000007032   -0.000006750   -0.000003052
      3        6          -0.000009423   -0.000047250    0.000004035
      4        6           0.000014493    0.000062760   -0.000002713
      5        7           0.000058076   -0.000001420   -0.000057387
      6        6          -0.000046760   -0.000117378    0.000030506
      7        7           0.000035671    0.000131289   -0.000002827
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000215    0.000001761   -0.000033369
     10        6          -0.000006089   -0.000016975   -0.000009500
     11        6          -0.000042158    0.000054011    0.000044100
     12        8           0.000070102    0.000112688   -0.000091359
     13        8          -0.000059750   -0.000122443    0.000020354
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000019159   -0.000013758   -0.000034134
     16        6          -0.000004436    0.000008866    0.000066317
     17        6           0.000003822   -0.000006796   -0.000033634
     18        7           0.000000441   -0.000034062    0.000015315
     19        6           0.000014859    0.000007616    0.000106563
     20        7          -0.000078109    0.000040112   -0.000202424
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000005121   -0.000024665   -0.000010720
     23        6           0.000052838   -0.000004861   -0.000054469
     24        6          -0.000022325    0.000040237   -0.000036502
     25        7          -0.000014245    0.000050514    0.000018305
     26        6           0.000025231   -0.000017591   -0.000016834
     27        7          -0.000048249   -0.000166271    0.000132701
     28        1           0.000001216    0.000004703    0.000007361
     29        1          -0.000005344   -0.000002449   -0.000003441
     30        1          -0.000001043   -0.000002683   -0.000000188
     31        1          -0.000000929   -0.000006921   -0.000005047
     32        1          -0.000009964    0.000005448   -0.000000388
     33        1           0.000007673   -0.000020645    0.000012422
     34        1          -0.000003879    0.000025575    0.000017372
     35        1          -0.000000414    0.000016145   -0.000004538
     36        1          -0.000017495    0.000024565   -0.000004296
     37        1           0.000006901    0.000014305   -0.000001391
     38        1          -0.000037154    0.000011947   -0.000000236
     39        1           0.000000900   -0.000013380    0.000023740
     40        1          -0.000007385   -0.000007134    0.000007925
     41        1           0.000014246    0.000015652   -0.000004164
     42        1          -0.000008406    0.000006292    0.000000707
     43        1           0.000000061    0.000006986   -0.000014534
     44        1           0.000008315   -0.000003664   -0.000004345
     45        1          -0.000007289   -0.000000753   -0.000010126
     46        1          -0.000002458   -0.000009588    0.000016246
     47        1          -0.000007701    0.000002625   -0.000003822
     48        1           0.000003047    0.000005509    0.000008912
     49        1          -0.000001604    0.000007048   -0.000015945
     50        1          -0.000003954   -0.000002573   -0.000017822
     51        1           0.000011402   -0.000015392    0.000006633
     52        1           0.000012035    0.000013912    0.000000340
     53        1          -0.000012240   -0.000010360    0.000006483
     54        1           0.000001176    0.000000417   -0.000000882
     55        1          -0.000004611   -0.000011083   -0.000010492
     56        1          -0.000000976   -0.000013292   -0.000000756
     57        1           0.000000912    0.000000840   -0.000005988
     58        1           0.000000246    0.000011448   -0.000003132
     59        8          -0.000192630    0.000004270   -0.000005741
     60        1           0.000125863   -0.000042071   -0.000097462
     61        1           0.000061636   -0.000077922    0.000139920
     62       29           0.000081340    0.000097809    0.000045563
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000202424 RMS     0.000043662

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000125012 RMS     0.000020468
 Search for a local minimum.
 Step number  33 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29   30
                                                     31   32   33
 DE= -3.20D-06 DEPred=-2.05D-06 R= 1.56D+00
 TightC=F SS=  1.41D+00  RLast= 2.66D-02 DXNew= 2.7192D+00 7.9821D-02
 Trust test= 1.56D+00 RLast= 2.66D-02 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00144   0.00241   0.00265   0.00275   0.00297
     Eigenvalues ---    0.00306   0.00337   0.00433   0.00489   0.00830
     Eigenvalues ---    0.01122   0.01230   0.01610   0.01629   0.01655
     Eigenvalues ---    0.01732   0.01844   0.01909   0.02049   0.02250
     Eigenvalues ---    0.02270   0.02281   0.02324   0.02357   0.02398
     Eigenvalues ---    0.02442   0.02491   0.02538   0.02584   0.02687
     Eigenvalues ---    0.02706   0.02725   0.02756   0.03495   0.03536
     Eigenvalues ---    0.03708   0.03895   0.04046   0.04124   0.04221
     Eigenvalues ---    0.04305   0.04568   0.04638   0.04899   0.05174
     Eigenvalues ---    0.05372   0.05415   0.05455   0.05469   0.05477
     Eigenvalues ---    0.05485   0.05524   0.05561   0.05588   0.05592
     Eigenvalues ---    0.05619   0.06356   0.07928   0.08560   0.08899
     Eigenvalues ---    0.09155   0.09430   0.09502   0.09626   0.10358
     Eigenvalues ---    0.10981   0.12178   0.12335   0.12658   0.12876
     Eigenvalues ---    0.12898   0.13031   0.13190   0.14359   0.14856
     Eigenvalues ---    0.15497   0.15762   0.15913   0.15972   0.15983
     Eigenvalues ---    0.15989   0.15991   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16002   0.16004   0.16004   0.16015   0.16016
     Eigenvalues ---    0.16022   0.16036   0.16082   0.16109   0.16222
     Eigenvalues ---    0.16293   0.16486   0.17853   0.18256   0.19764
     Eigenvalues ---    0.21245   0.21887   0.22348   0.22496   0.22667
     Eigenvalues ---    0.22939   0.22948   0.22988   0.23380   0.23881
     Eigenvalues ---    0.24395   0.24687   0.24890   0.25126   0.25461
     Eigenvalues ---    0.28002   0.28805   0.29208   0.29541   0.30060
     Eigenvalues ---    0.30795   0.31787   0.32233   0.33128   0.34153
     Eigenvalues ---    0.35313   0.37112   0.37143   0.37204   0.37208
     Eigenvalues ---    0.37219   0.37227   0.37228   0.37229   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37231
     Eigenvalues ---    0.37232   0.37232   0.37233   0.37234   0.37238
     Eigenvalues ---    0.37251   0.37266   0.37278   0.37286   0.37331
     Eigenvalues ---    0.37414   0.37555   0.37710   0.41365   0.43295
     Eigenvalues ---    0.43609   0.43885   0.46948   0.47126   0.47249
     Eigenvalues ---    0.47688   0.47694   0.47707   0.50518   0.50686
     Eigenvalues ---    0.51082   0.57063   0.58230   0.58623   0.59788
     Eigenvalues ---    0.59846   0.59980   0.73076   0.739701000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-4.49050457D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.49826   -0.15122   -0.72154    0.27556    0.09894
 Iteration  1 RMS(Cart)=  0.00300148 RMS(Int)=  0.00000352
 Iteration  2 RMS(Cart)=  0.00000537 RMS(Int)=  0.00000097
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000097
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041  -0.00001   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069  -0.00001   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175   0.00000   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799  -0.00004   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808   0.00004   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00000   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345   0.00000   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351  -0.00002   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787  -0.00005   0.00000   0.00000   0.00000   3.83787
   X21       10.66071   0.00002   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708  -0.00004   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703  -0.00003   0.00000   0.00000   0.00000   4.16703
    R1        2.93962   0.00001  -0.00005   0.00003  -0.00002   2.93960
    R2        2.07184   0.00000   0.00003  -0.00002   0.00002   2.07186
    R3        2.06759   0.00000  -0.00001   0.00001   0.00001   2.06759
    R4        2.07483   0.00000   0.00000   0.00000   0.00000   2.07483
    R5        2.84091   0.00001  -0.00001  -0.00001  -0.00002   2.84089
    R6        2.06988   0.00000  -0.00001   0.00002   0.00000   2.06988
    R7        2.07713  -0.00001  -0.00001  -0.00001  -0.00002   2.07710
    R8        2.61744   0.00001  -0.00011   0.00004  -0.00008   2.61736
    R9        2.65433   0.00001   0.00018   0.00000   0.00019   2.65452
   R10        2.65629  -0.00002   0.00001  -0.00001   0.00001   2.65630
   R11        2.04077  -0.00002  -0.00002  -0.00001  -0.00003   2.04074
   R12        2.58971  -0.00005  -0.00005  -0.00006  -0.00010   2.58960
   R13        1.91361   0.00000   0.00000   0.00000   0.00000   1.91361
   R14        2.54034   0.00003   0.00001   0.00003   0.00004   2.54038
   R15        2.03560   0.00000   0.00001   0.00000   0.00001   2.03562
   R16        3.84476  -0.00006  -0.00015  -0.00045  -0.00060   3.84416
   R17        2.91953  -0.00002   0.00016  -0.00001   0.00014   2.91967
   R18        2.07500  -0.00001   0.00007  -0.00004   0.00003   2.07504
   R19        2.07503   0.00001   0.00006   0.00000   0.00006   2.07509
   R20        2.07479  -0.00004   0.00002  -0.00006  -0.00004   2.07475
   R21        2.93815  -0.00001  -0.00013  -0.00004  -0.00017   2.93798
   R22        2.07500   0.00000  -0.00001   0.00002   0.00000   2.07500
   R23        2.07510  -0.00001  -0.00009   0.00001  -0.00008   2.07502
   R24        2.86025   0.00001   0.00005  -0.00001   0.00004   2.86029
   R25        2.06858  -0.00002  -0.00001  -0.00002  -0.00003   2.06855
   R26        2.07213   0.00001   0.00006   0.00001   0.00007   2.07219
   R27        2.56580   0.00008   0.00048   0.00010   0.00058   2.56639
   R28        2.38107   0.00013  -0.00014  -0.00002  -0.00016   2.38092
   R29        2.00193  -0.00002   0.00050  -0.00068  -0.00018   2.00175
   R30        4.73856   0.00008   0.00929   0.00588   0.01517   4.75373
   R31        2.93699   0.00002   0.00016   0.00003   0.00019   2.93718
   R32        2.07181  -0.00001   0.00006  -0.00003   0.00003   2.07184
   R33        2.07173  -0.00001   0.00000  -0.00001   0.00000   2.07173
   R34        2.07416  -0.00001   0.00005  -0.00002   0.00003   2.07419
   R35        2.84183  -0.00001   0.00006  -0.00004   0.00002   2.84185
   R36        2.07100   0.00000  -0.00002  -0.00001  -0.00002   2.07097
   R37        2.07686   0.00000  -0.00002   0.00001  -0.00001   2.07685
   R38        2.61731   0.00003   0.00008   0.00002   0.00009   2.61740
   R39        2.65288  -0.00001  -0.00009   0.00002  -0.00007   2.65280
   R40        2.65154   0.00000   0.00001   0.00001   0.00003   2.65157
   R41        2.03592  -0.00001   0.00002   0.00000   0.00002   2.03593
   R42        2.59276  -0.00002  -0.00006  -0.00003  -0.00009   2.59267
   R43        1.91347   0.00000   0.00000   0.00000   0.00000   1.91348
   R44        2.53675   0.00001   0.00002   0.00002   0.00003   2.53678
   R45        2.03553   0.00000  -0.00001  -0.00001  -0.00002   2.03552
   R46        3.89377   0.00001  -0.00027   0.00000  -0.00027   3.89350
   R47        2.91554   0.00005   0.00014   0.00009   0.00023   2.91577
   R48        2.07299  -0.00002   0.00003  -0.00004  -0.00001   2.07298
   R49        2.07298  -0.00002  -0.00004   0.00000  -0.00004   2.07294
   R50        2.06937  -0.00001   0.00002  -0.00001   0.00000   2.06938
   R51        2.84247   0.00000   0.00010  -0.00002   0.00009   2.84256
   R52        2.07860   0.00000   0.00003  -0.00001   0.00002   2.07862
   R53        2.07863   0.00000  -0.00013   0.00003  -0.00010   2.07853
   R54        2.61952   0.00003   0.00004   0.00003   0.00006   2.61958
   R55        2.65263  -0.00003  -0.00005  -0.00003  -0.00008   2.65254
   R56        2.65134  -0.00003   0.00002  -0.00002   0.00000   2.65133
   R57        2.03533  -0.00001   0.00000  -0.00001  -0.00001   2.03532
   R58        2.59159  -0.00001  -0.00003   0.00001  -0.00002   2.59156
   R59        1.91494   0.00000   0.00000   0.00000   0.00000   1.91494
   R60        2.53509   0.00002   0.00001   0.00001   0.00002   2.53511
   R61        2.03832   0.00000   0.00000   0.00000   0.00000   2.03832
   R62        3.82055   0.00000   0.00040   0.00009   0.00049   3.82104
   R63        1.85726   0.00002   0.00001   0.00001   0.00002   1.85728
   R64        2.77039  -0.00009   0.00147   0.00034   0.00180   2.77219
   R65        3.55455   0.00005   0.00061   0.00015   0.00075   3.55530
    A1        1.92160   0.00001   0.00001   0.00001   0.00003   1.92162
    A2        1.93293  -0.00001   0.00001  -0.00002  -0.00001   1.93292
    A3        1.94628   0.00000   0.00010  -0.00001   0.00009   1.94636
    A4        1.88996   0.00000  -0.00004   0.00000  -0.00004   1.88992
    A5        1.88164  -0.00001  -0.00006  -0.00002  -0.00008   1.88156
    A6        1.88969   0.00000  -0.00003   0.00004   0.00001   1.88970
    A7        1.96455  -0.00003   0.00006  -0.00007  -0.00001   1.96453
    A8        1.90732   0.00001  -0.00006   0.00004  -0.00002   1.90731
    A9        1.91457   0.00001   0.00006   0.00004   0.00011   1.91468
   A10        1.88641   0.00001  -0.00004  -0.00006  -0.00010   1.88631
   A11        1.92735   0.00001  -0.00004   0.00006   0.00002   1.92737
   A12        1.86040  -0.00001   0.00001  -0.00001  -0.00001   1.86040
   A13        2.28754  -0.00002   0.00013  -0.00011   0.00002   2.28756
   A14        2.15809   0.00003  -0.00003   0.00006   0.00004   2.15812
   A15        1.83413  -0.00001  -0.00007   0.00003  -0.00004   1.83409
   A16        1.90864   0.00001   0.00010  -0.00004   0.00006   1.90870
   A17        2.23702  -0.00002  -0.00012   0.00001  -0.00011   2.23691
   A18        2.13717   0.00001   0.00002   0.00003   0.00005   2.13722
   A19        1.90230   0.00000  -0.00002  -0.00001  -0.00003   1.90227
   A20        2.18820   0.00000  -0.00007   0.00003  -0.00004   2.18816
   A21        2.19247   0.00000   0.00008  -0.00001   0.00007   2.19255
   A22        1.91108   0.00002   0.00004   0.00001   0.00005   1.91113
   A23        2.17121   0.00000   0.00005   0.00003   0.00009   2.17130
   A24        2.20088  -0.00002  -0.00010  -0.00005  -0.00014   2.20074
   A25        1.86840  -0.00002  -0.00006   0.00001  -0.00005   1.86835
   A26        2.13406  -0.00003  -0.00075  -0.00037  -0.00112   2.13294
   A27        2.22517   0.00006   0.00035   0.00025   0.00060   2.22577
   A28        1.93555  -0.00002   0.00000  -0.00006  -0.00006   1.93548
   A29        1.93044  -0.00001   0.00000  -0.00008  -0.00008   1.93036
   A30        1.94486   0.00000  -0.00008   0.00006  -0.00002   1.94483
   A31        1.88426   0.00001  -0.00008   0.00002  -0.00006   1.88420
   A32        1.88244   0.00002   0.00019   0.00004   0.00023   1.88266
   A33        1.88409   0.00000  -0.00003   0.00003   0.00001   1.88409
   A34        1.97734   0.00000  -0.00024   0.00010  -0.00014   1.97721
   A35        1.91329  -0.00002  -0.00021   0.00000  -0.00021   1.91308
   A36        1.91735   0.00000  -0.00010   0.00002  -0.00008   1.91726
   A37        1.88540   0.00002   0.00033   0.00000   0.00033   1.88573
   A38        1.89929  -0.00001   0.00010  -0.00011  -0.00001   1.89929
   A39        1.86773   0.00000   0.00016  -0.00002   0.00013   1.86786
   A40        1.93575  -0.00002  -0.00017  -0.00002  -0.00019   1.93556
   A41        1.92878   0.00001   0.00018  -0.00008   0.00011   1.92889
   A42        1.90961   0.00000   0.00017  -0.00004   0.00013   1.90974
   A43        1.88352   0.00000  -0.00005  -0.00003  -0.00008   1.88344
   A44        1.90565   0.00001  -0.00006   0.00016   0.00010   1.90575
   A45        1.89994   0.00000  -0.00008   0.00001  -0.00006   1.89988
   A46        1.98996   0.00000  -0.00036   0.00001  -0.00035   1.98961
   A47        2.16163   0.00000   0.00030  -0.00003   0.00027   2.16190
   A48        2.12976   0.00000   0.00006   0.00006   0.00011   2.12988
   A49        1.95032  -0.00006   0.00012   0.00022   0.00034   1.95066
   A50        1.76977  -0.00003  -0.00006  -0.00048  -0.00054   1.76923
   A51        1.93231  -0.00002  -0.00005  -0.00003  -0.00008   1.93224
   A52        1.92376   0.00000   0.00004  -0.00001   0.00003   1.92379
   A53        1.94620   0.00000  -0.00007   0.00004  -0.00003   1.94617
   A54        1.88892   0.00001   0.00003   0.00002   0.00004   1.88896
   A55        1.88669   0.00001   0.00001   0.00002   0.00002   1.88671
   A56        1.88417   0.00000   0.00005  -0.00002   0.00002   1.88419
   A57        1.96955   0.00001  -0.00002   0.00010   0.00008   1.96962
   A58        1.90689  -0.00001   0.00010  -0.00004   0.00006   1.90695
   A59        1.91340  -0.00001  -0.00011  -0.00002  -0.00013   1.91328
   A60        1.89152   0.00000   0.00003  -0.00004  -0.00001   1.89150
   A61        1.92223   0.00000  -0.00002   0.00001  -0.00001   1.92222
   A62        1.85665   0.00000   0.00003  -0.00002   0.00001   1.85666
   A63        2.29246   0.00002   0.00007   0.00010   0.00017   2.29263
   A64        2.15796  -0.00002  -0.00007  -0.00009  -0.00016   2.15780
   A65        1.83097   0.00000  -0.00001   0.00000   0.00000   1.83097
   A66        1.91394  -0.00001  -0.00003   0.00001  -0.00002   1.91392
   A67        2.23842   0.00000  -0.00014   0.00003  -0.00011   2.23831
   A68        2.12952   0.00001   0.00018  -0.00003   0.00015   2.12967
   A69        1.90103   0.00001   0.00005  -0.00003   0.00002   1.90106
   A70        2.18796  -0.00001  -0.00002   0.00002   0.00000   2.18796
   A71        2.19366   0.00000  -0.00004   0.00001  -0.00003   2.19363
   A72        1.91347   0.00000  -0.00001   0.00005   0.00005   1.91352
   A73        2.16895   0.00001   0.00008  -0.00001   0.00007   2.16902
   A74        2.20064  -0.00001  -0.00007  -0.00004  -0.00012   2.20052
   A75        1.86520   0.00000   0.00000  -0.00004  -0.00005   1.86515
   A76        2.12472   0.00004   0.00021   0.00036   0.00057   2.12530
   A77        2.28130  -0.00004  -0.00021  -0.00048  -0.00069   2.28061
   A78        1.94333   0.00000   0.00011   0.00000   0.00011   1.94344
   A79        1.94367   0.00001  -0.00006   0.00004  -0.00002   1.94365
   A80        1.92191   0.00001  -0.00002   0.00006   0.00004   1.92195
   A81        1.89373  -0.00001  -0.00001  -0.00002  -0.00003   1.89371
   A82        1.87946   0.00000  -0.00010   0.00006  -0.00004   1.87942
   A83        1.87940  -0.00001   0.00008  -0.00016  -0.00007   1.87933
   A84        1.95894   0.00002   0.00005   0.00007   0.00012   1.95906
   A85        1.90942   0.00000  -0.00016   0.00003  -0.00013   1.90929
   A86        1.90923   0.00000   0.00019   0.00000   0.00019   1.90942
   A87        1.91374  -0.00001  -0.00008  -0.00006  -0.00014   1.91360
   A88        1.91275  -0.00001  -0.00005   0.00000  -0.00005   1.91270
   A89        1.85696   0.00000   0.00006  -0.00006   0.00000   1.85696
   A90        2.29597  -0.00001  -0.00008   0.00003  -0.00005   2.29593
   A91        2.15832   0.00001   0.00007   0.00002   0.00008   2.15841
   A92        1.82888   0.00000   0.00001  -0.00005  -0.00003   1.82885
   A93        1.91349   0.00000   0.00000   0.00004   0.00003   1.91352
   A94        2.24624   0.00000  -0.00008   0.00000  -0.00008   2.24616
   A95        2.12343   0.00000   0.00009  -0.00004   0.00005   2.12348
   A96        1.90360   0.00001  -0.00001   0.00005   0.00003   1.90363
   A97        2.19132   0.00000   0.00002  -0.00002   0.00000   2.19133
   A98        2.18826  -0.00001  -0.00001  -0.00003  -0.00004   2.18822
   A99        1.91197   0.00000   0.00004  -0.00002   0.00002   1.91199
   A100       2.17118   0.00000  -0.00001   0.00003   0.00002   2.17120
   A101       2.20004   0.00000  -0.00004  -0.00001  -0.00004   2.20000
   A102       1.86684  -0.00001  -0.00004  -0.00001  -0.00006   1.86678
   A103       2.22763   0.00002   0.00005   0.00016   0.00022   2.22785
   A104       2.18869  -0.00002  -0.00001  -0.00015  -0.00016   2.18853
   A105       1.75349   0.00004   0.00178   0.00087   0.00265   1.75615
   A106       2.02227   0.00004  -0.00107   0.00000  -0.00108   2.02119
   A107       2.22540  -0.00007  -0.00067  -0.00038  -0.00105   2.22435
   A108       1.92593  -0.00004  -0.00290  -0.00190  -0.00480   1.92114
   A109       2.90049   0.00011   0.00128   0.00085   0.00213   2.90262
   A110       2.17187   0.00000   0.00020   0.00044   0.00064   2.17251
   A111       1.72020  -0.00004   0.00050   0.00011   0.00061   1.72081
   A112       1.71292   0.00002  -0.00006  -0.00018  -0.00024   1.71268
   A113       1.69619   0.00004  -0.00027   0.00004  -0.00023   1.69596
   A114       1.68925  -0.00003   0.00010   0.00004   0.00014   1.68940
   A115       2.56022   0.00001  -0.00042  -0.00027  -0.00069   2.55953
    D1        3.11771   0.00000   0.00062   0.00004   0.00066   3.11837
    D2        1.02166   0.00000   0.00067   0.00013   0.00080   1.02246
    D3       -1.01208   0.00000   0.00066   0.00010   0.00075  -1.01133
    D4        1.02802   0.00000   0.00065   0.00005   0.00070   1.02872
    D5       -1.06803   0.00000   0.00070   0.00014   0.00084  -1.06719
    D6       -3.10178   0.00000   0.00069   0.00010   0.00079  -3.10098
    D7       -1.07761   0.00000   0.00061   0.00002   0.00063  -1.07698
    D8        3.10952   0.00000   0.00066   0.00011   0.00077   3.11029
    D9        1.07578   0.00000   0.00065   0.00008   0.00072   1.07650
   D10       -1.63870   0.00001  -0.00196   0.00017  -0.00179  -1.64049
   D11        1.40019   0.00000  -0.00148  -0.00005  -0.00153   1.39866
   D12        0.46939   0.00001  -0.00202   0.00014  -0.00188   0.46750
   D13       -2.77491   0.00000  -0.00155  -0.00008  -0.00163  -2.77653
   D14        2.49824   0.00001  -0.00205   0.00011  -0.00194   2.49630
   D15       -0.74606   0.00000  -0.00158  -0.00010  -0.00168  -0.74774
   D16        3.03558  -0.00001   0.00047  -0.00033   0.00015   3.03572
   D17       -0.13449  -0.00001   0.00055  -0.00044   0.00011  -0.13438
   D18       -0.01751   0.00000   0.00007  -0.00014  -0.00008  -0.01759
   D19        3.09561  -0.00001   0.00014  -0.00025  -0.00011   3.09549
   D20       -3.05356   0.00000  -0.00044   0.00022  -0.00022  -3.05377
   D21        0.10914  -0.00001  -0.00054  -0.00002  -0.00057   0.10857
   D22        0.00790  -0.00001  -0.00006   0.00005  -0.00002   0.00788
   D23       -3.11259  -0.00002  -0.00017  -0.00020  -0.00037  -3.11296
   D24        0.02098   0.00001  -0.00005   0.00019   0.00014   0.02113
   D25       -2.79252  -0.00002   0.00113   0.00046   0.00159  -2.79093
   D26       -3.09408   0.00001  -0.00011   0.00029   0.00018  -3.09390
   D27        0.37560  -0.00002   0.00106   0.00056   0.00162   0.37722
   D28        0.00504   0.00001   0.00004   0.00007   0.00011   0.00515
   D29       -3.13044   0.00000   0.00025   0.00000   0.00025  -3.13019
   D30        3.12546   0.00002   0.00014   0.00032   0.00046   3.12592
   D31       -0.01002   0.00001   0.00035   0.00025   0.00060  -0.00941
   D32       -0.01575  -0.00001   0.00001  -0.00016  -0.00015  -0.01590
   D33        2.77532   0.00000  -0.00153  -0.00060  -0.00213   2.77319
   D34        3.11960   0.00001  -0.00021  -0.00009  -0.00030   3.11930
   D35       -0.37252   0.00001  -0.00174  -0.00053  -0.00228  -0.37479
   D36        1.26928  -0.00002  -0.00117  -0.00086  -0.00202   1.26726
   D37        3.09955   0.00000  -0.00107  -0.00058  -0.00164   3.09791
   D38       -0.54684   0.00000  -0.00131  -0.00092  -0.00223  -0.54907
   D39       -1.47355  -0.00003   0.00041  -0.00044  -0.00003  -1.47358
   D40        0.35672  -0.00001   0.00051  -0.00016   0.00035   0.35707
   D41        2.99351  -0.00001   0.00027  -0.00051  -0.00024   2.99327
   D42       -0.96395  -0.00002  -0.00373  -0.00011  -0.00384  -0.96780
   D43        1.14340   0.00000  -0.00362  -0.00004  -0.00366   1.13974
   D44       -3.09209  -0.00001  -0.00362  -0.00006  -0.00368  -3.09577
   D45       -3.05397  -0.00001  -0.00363  -0.00005  -0.00367  -3.05764
   D46       -0.94661   0.00000  -0.00352   0.00003  -0.00349  -0.95010
   D47        1.10109  -0.00001  -0.00352   0.00001  -0.00351   1.09758
   D48        1.13331  -0.00001  -0.00355  -0.00007  -0.00361   1.12970
   D49       -3.04252   0.00000  -0.00344   0.00000  -0.00343  -3.04595
   D50       -0.99482  -0.00001  -0.00343  -0.00002  -0.00345  -0.99827
   D51       -0.94279   0.00000  -0.00032   0.00096   0.00064  -0.94215
   D52        1.14535   0.00000  -0.00037   0.00085   0.00048   1.14583
   D53       -3.04604   0.00000  -0.00025   0.00080   0.00055  -3.04549
   D54       -3.06585   0.00001  -0.00013   0.00089   0.00076  -3.06509
   D55       -0.97772   0.00001  -0.00018   0.00079   0.00061  -0.97711
   D56        1.11408   0.00001  -0.00006   0.00073   0.00068   1.11476
   D57        1.19540   0.00000  -0.00054   0.00097   0.00043   1.19583
   D58       -2.99965   0.00000  -0.00059   0.00087   0.00028  -2.99937
   D59       -0.90785   0.00000  -0.00047   0.00081   0.00035  -0.90751
   D60       -1.16188   0.00000   0.00126  -0.00042   0.00084  -1.16104
   D61        1.91568   0.00001   0.00124   0.00015   0.00139   1.91707
   D62        3.00629   0.00000   0.00117  -0.00030   0.00088   3.00717
   D63       -0.19933   0.00001   0.00116   0.00027   0.00143  -0.19791
   D64        0.94372   0.00000   0.00133  -0.00038   0.00094   0.94466
   D65       -2.26191   0.00000   0.00131   0.00018   0.00149  -2.26041
   D66        3.05234  -0.00001  -0.00035   0.00023  -0.00012   3.05222
   D67       -0.02653  -0.00002  -0.00034  -0.00032  -0.00067  -0.02720
   D68       -3.10881  -0.00003  -0.00008  -0.00052  -0.00060  -3.10941
   D69       -0.03622  -0.00002  -0.00011   0.00009  -0.00002  -0.03623
   D70       -0.52764   0.00000   0.00059  -0.00172  -0.00113  -0.52876
   D71        0.38703   0.00000  -0.00014   0.00027   0.00013   0.38716
   D72       -1.03725   0.00000   0.00108  -0.00035   0.00073  -1.03652
   D73        1.06821   0.00000   0.00117  -0.00037   0.00080   1.06901
   D74        3.09652   0.00000   0.00120  -0.00042   0.00078   3.09730
   D75       -3.12664   0.00000   0.00105  -0.00034   0.00071  -3.12593
   D76       -1.02119   0.00000   0.00115  -0.00036   0.00079  -1.02040
   D77        1.00712   0.00000   0.00117  -0.00041   0.00076   1.00788
   D78        1.06412   0.00000   0.00101  -0.00033   0.00069   1.06480
   D79       -3.11361   0.00000   0.00111  -0.00034   0.00076  -3.11285
   D80       -1.08530   0.00000   0.00113  -0.00040   0.00074  -1.08456
   D81        1.53694   0.00002   0.00201   0.00211   0.00412   1.54106
   D82       -1.53022   0.00001   0.00214   0.00182   0.00396  -1.52626
   D83       -0.57727   0.00002   0.00188   0.00212   0.00401  -0.57326
   D84        2.63875   0.00001   0.00201   0.00184   0.00385   2.64260
   D85       -2.60174   0.00001   0.00185   0.00216   0.00400  -2.59773
   D86        0.61428   0.00001   0.00198   0.00187   0.00385   0.61813
   D87       -3.06424   0.00001   0.00019  -0.00017   0.00002  -3.06422
   D88        0.13201  -0.00001  -0.00009  -0.00025  -0.00034   0.13167
   D89        0.01325   0.00001   0.00007   0.00008   0.00015   0.01340
   D90       -3.07369  -0.00001  -0.00020  -0.00001  -0.00021  -3.07390
   D91        3.07936  -0.00001  -0.00019   0.00005  -0.00014   3.07922
   D92       -0.09550   0.00000  -0.00057   0.00010  -0.00047  -0.09597
   D93       -0.00444  -0.00001  -0.00009  -0.00017  -0.00027  -0.00471
   D94        3.10389  -0.00001  -0.00047  -0.00013  -0.00060   3.10329
   D95       -0.01738   0.00000  -0.00003   0.00005   0.00002  -0.01736
   D96        2.97518  -0.00004  -0.00009  -0.00098  -0.00108   2.97411
   D97        3.07360   0.00002   0.00022   0.00013   0.00035   3.07394
   D98       -0.21703  -0.00003   0.00015  -0.00090  -0.00075  -0.21778
   D99       -0.00635   0.00001   0.00008   0.00021   0.00030  -0.00605
   D100       3.11913   0.00001   0.00003   0.00026   0.00028   3.11941
   D101      -3.11454   0.00001   0.00046   0.00017   0.00063  -3.11391
   D102       0.01093   0.00000   0.00040   0.00021   0.00062   0.01155
   D103       0.01435  -0.00001  -0.00003  -0.00016  -0.00019   0.01415
   D104      -2.95988   0.00003  -0.00001   0.00089   0.00088  -2.95900
   D105      -3.11077   0.00000   0.00002  -0.00020  -0.00018  -3.11095
   D106       0.19819   0.00004   0.00004   0.00085   0.00089   0.19908
   D107      -0.96511   0.00002  -0.00047  -0.00008  -0.00055  -0.96566
   D108      -2.80759   0.00004  -0.00095  -0.00039  -0.00135  -2.80894
   D109       0.86309   0.00002  -0.00041  -0.00014  -0.00055   0.86254
   D110       1.98792  -0.00003  -0.00052  -0.00132  -0.00184   1.98608
   D111       0.14545  -0.00001  -0.00100  -0.00163  -0.00264   0.14281
   D112      -2.46706  -0.00003  -0.00046  -0.00137  -0.00184  -2.46890
   D113      -1.05415   0.00000   0.00081  -0.00071   0.00010  -1.05405
   D114       3.10063   0.00000   0.00099  -0.00071   0.00028   3.10091
   D115       1.07286   0.00000   0.00090  -0.00065   0.00025   1.07311
   D116       1.06200   0.00000   0.00082  -0.00070   0.00013   1.06213
   D117      -1.06640   0.00000   0.00101  -0.00070   0.00031  -1.06609
   D118      -3.09417   0.00000   0.00092  -0.00064   0.00028  -3.09389
   D119      -3.13759   0.00000   0.00087  -0.00083   0.00005  -3.13754
   D120       1.01719  -0.00001   0.00106  -0.00083   0.00023   1.01742
   D121      -1.01057  -0.00001   0.00097  -0.00077   0.00020  -1.01038
   D122      -0.00307  -0.00001  -0.00218  -0.00254  -0.00472  -0.00780
   D123       3.13377  -0.00001  -0.00229  -0.00199  -0.00428   3.12950
   D124       2.12287   0.00000  -0.00241  -0.00249  -0.00490   2.11797
   D125      -1.02347   0.00000  -0.00252  -0.00194  -0.00446  -1.02792
   D126      -2.12808  -0.00002  -0.00242  -0.00259  -0.00501  -2.13309
   D127       1.00877  -0.00001  -0.00252  -0.00204  -0.00457   1.00420
   D128       3.13741   0.00001   0.00015   0.00029   0.00044   3.13785
   D129       0.00431   0.00000  -0.00040   0.00056   0.00016   0.00446
   D130      -0.00010   0.00001   0.00024  -0.00019   0.00005  -0.00004
   D131      -3.13320   0.00000  -0.00031   0.00009  -0.00022  -3.13343
   D132      -3.13843  -0.00001  -0.00015  -0.00028  -0.00043  -3.13886
   D133       0.00054  -0.00001  -0.00001  -0.00025  -0.00026   0.00028
   D134      -0.00051  -0.00001  -0.00023   0.00014  -0.00009  -0.00059
   D135       3.13846  -0.00001  -0.00009   0.00017   0.00008   3.13854
   D136       0.00067   0.00000  -0.00017   0.00017   0.00000   0.00067
   D137       3.13479   0.00002   0.00023   0.00074   0.00097   3.13577
   D138       3.13448   0.00000   0.00034  -0.00009   0.00025   3.13473
   D139      -0.01458   0.00003   0.00074   0.00049   0.00123  -0.01335
   D140       0.00095   0.00001   0.00013  -0.00004   0.00009   0.00104
   D141       3.14117  -0.00001  -0.00045  -0.00015  -0.00060   3.14057
   D142      -3.13802   0.00000  -0.00001  -0.00008  -0.00008  -3.13810
   D143       0.00220  -0.00001  -0.00059  -0.00018  -0.00077   0.00143
   D144      -0.00099   0.00000   0.00002  -0.00007  -0.00005  -0.00104
   D145      -3.13532  -0.00003  -0.00037  -0.00063  -0.00100  -3.13632
   D146      -3.14118   0.00001   0.00061   0.00004   0.00065  -3.14053
   D147       0.00767  -0.00001   0.00022  -0.00052  -0.00030   0.00737
   D148      -1.25764  -0.00002   0.00132   0.00079   0.00211  -1.25553
   D149       0.95092  -0.00002   0.00158   0.00130   0.00288   0.95380
   D150       2.94278   0.00000   0.00097   0.00123   0.00220   2.94498
   D151       1.87519   0.00001   0.00179   0.00147   0.00325   1.87844
   D152      -2.19943   0.00001   0.00205   0.00197   0.00402  -2.19541
   D153      -0.20758   0.00003   0.00144   0.00190   0.00334  -0.20424
   D154      -0.39828   0.00002   0.00063  -0.00018   0.00045  -0.39783
   D155       2.06348   0.00000   0.00049   0.00015   0.00064   2.06412
   D156       0.90040   0.00001   0.00028   0.00280   0.00308   0.90349
   D157      -1.44731  -0.00003   0.00046   0.00210   0.00256  -1.44476
   D158      -0.59864  -0.00002  -0.00208  -0.00108  -0.00316  -0.60180
   D159      -2.80341  -0.00002  -0.00230  -0.00151  -0.00381  -2.80722
   D160       1.48602  -0.00006  -0.00158  -0.00144  -0.00302   1.48300
   D161       1.64942   0.00002  -0.00125  -0.00001  -0.00126   1.64816
   D162      -0.55535   0.00002  -0.00146  -0.00044  -0.00190  -0.55725
   D163      -2.54910  -0.00002  -0.00075  -0.00038  -0.00112  -2.55022
         Item               Value     Threshold  Converged?
 Maximum Force            0.000124     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.014508     0.001800     NO 
 RMS     Displacement     0.003001     0.001200     NO 
 Predicted change in Energy=-1.615479D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.753871   -2.945425    3.038730
      2          6           0       -2.322936   -3.756914    1.783510
      3          6           0       -1.138273   -3.151096    1.083819
      4          6           0       -1.063919   -2.265839    0.021207
      5          7           0        0.189155   -3.323137    1.509905
      6          6           0        1.011621   -2.554970    0.728014
      7          7           0        0.275601   -1.889842   -0.179208
      8          6           0       -4.374386   -0.081584    1.121600
      9          6           0       -5.065293    0.859509    0.109629
     10          6           0       -5.130451    0.273686   -1.329014
     11          6           0       -3.754176   -0.134965   -1.808451
     12          8           0       -2.899264    0.905427   -1.984733
     13          8           0       -3.392396   -1.331403   -1.966776
     14          6           0       -1.597801    3.951951    2.851098
     15          6           0       -1.479669    4.297524    1.340326
     16          6           0       -0.508083    3.409959    0.612459
     17          6           0       -0.679198    2.187992   -0.016775
     18          7           0        0.867383    3.674670    0.519260
     19          6           0        1.476828    2.635979   -0.138027
     20          7           0        0.561326    1.710726   -0.466385
     21          6           0        5.757947    0.221929    2.235644
     22          6           0        6.111573   -0.178480    0.788112
     23          6           0        4.892624   -0.287649   -0.086484
     24          6           0        3.546119   -0.102109    0.185760
     25          7           0        4.939747   -0.623324   -1.448607
     26          6           0        3.664101   -0.633607   -1.951940
     27          7           0        2.795240   -0.319096   -0.979390
     28          1           0       -3.632839   -3.407981    3.502962
     29          1           0       -3.010623   -1.917339    2.766287
     30          1           0       -1.954867   -2.912860    3.791084
     31          1           0       -3.155581   -3.793008    1.072766
     32          1           0       -2.109223   -4.796426    2.069666
     33          1           0       -1.866422   -1.907904   -0.606552
     34          1           0        0.489425   -3.932203    2.261112
     35          1           0        2.082585   -2.508064    0.833850
     36          1           0       -4.859322   -1.066678    1.134506
     37          1           0       -4.428037    0.335478    2.135988
     38          1           0       -3.315522   -0.230585    0.872570
     39          1           0       -6.092041    1.065732    0.439726
     40          1           0       -4.538795    1.822536    0.076463
     41          1           0       -5.772460   -0.612561   -1.353657
     42          1           0       -5.540761    1.027598   -2.011438
     43          1           0       -1.930388    2.916123    2.987024
     44          1           0       -2.326708    4.612500    3.335112
     45          1           0       -0.636867    4.072155    3.367734
     46          1           0       -2.463043    4.193895    0.867824
     47          1           0       -1.189587    5.351204    1.224316
     48          1           0       -1.598328    1.659987   -0.209486
     49          1           0        1.327095    4.511933    0.855341
     50          1           0        2.529570    2.594245   -0.362179
     51          1           0        5.256627    1.197072    2.269148
     52          1           0        5.104319   -0.521899    2.707651
     53          1           0        6.668617    0.295184    2.839368
     54          1           0        6.648516   -1.138451    0.795488
     55          1           0        6.805167    0.561956    0.363277
     56          1           0        3.078972    0.172868    1.116455
     57          1           0        5.780662   -0.823886   -1.977284
     58          1           0        3.415127   -0.860182   -2.976694
     59          8           0       -0.664547   -0.160368   -2.389457
     60          1           0       -1.000250   -1.035055   -2.686414
     61          1           0       -1.924665    0.574784   -2.235547
     62         29           0        0.788055   -0.203267   -1.194588
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1708047      0.0990534      0.0836513
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.0470568260 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20469 LenP2D=   77551.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.52D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000295   -0.000014    0.000104 Ang=   0.04 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96881184     A.U. after   15 cycles
            NFock= 15  Conv=0.56D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20469 LenP2D=   77551.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000007309    0.000004270   -0.000007793
      3        6           0.000039485   -0.000072051    0.000028298
      4        6          -0.000001749    0.000067487   -0.000003572
      5        7          -0.000018551   -0.000005377   -0.000061683
      6        6           0.000000664   -0.000078565   -0.000003165
      7        7           0.000011787    0.000115690    0.000021863
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000015281   -0.000027326    0.000040647
     10        6          -0.000014452   -0.000031820   -0.000015774
     11        6           0.000049032    0.000127505   -0.000094434
     12        8           0.000097468   -0.000051134   -0.000004718
     13        8          -0.000044142   -0.000063861    0.000055830
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000024112   -0.000015013    0.000004615
     16        6          -0.000048586   -0.000011425    0.000034701
     17        6          -0.000008730    0.000027805    0.000005333
     18        7           0.000034583   -0.000016116    0.000031226
     19        6           0.000022336   -0.000015942    0.000058771
     20        7          -0.000079693    0.000057351   -0.000158836
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000042301   -0.000034917    0.000021765
     23        6           0.000018555    0.000018849   -0.000000404
     24        6          -0.000006186    0.000015065   -0.000020370
     25        7           0.000008410    0.000020814    0.000005483
     26        6           0.000005764    0.000018688   -0.000040262
     27        7          -0.000044875   -0.000170259    0.000136829
     28        1           0.000004061    0.000004243   -0.000000719
     29        1           0.000000242   -0.000000527   -0.000004484
     30        1           0.000003067   -0.000005542   -0.000002364
     31        1           0.000000366   -0.000010634   -0.000003099
     32        1          -0.000007248    0.000003607    0.000010473
     33        1           0.000004702   -0.000016721    0.000000246
     34        1           0.000002505    0.000013211    0.000007209
     35        1          -0.000002615    0.000019842    0.000005818
     36        1           0.000010280    0.000020195   -0.000015085
     37        1           0.000000111    0.000002574   -0.000011784
     38        1          -0.000039371    0.000010470    0.000011267
     39        1           0.000001844   -0.000001193    0.000002418
     40        1           0.000003841    0.000015085    0.000001550
     41        1           0.000003244    0.000006150   -0.000002156
     42        1           0.000007368   -0.000007107    0.000015564
     43        1           0.000000696    0.000018674   -0.000011493
     44        1           0.000012909   -0.000001791   -0.000008087
     45        1          -0.000016153   -0.000002762   -0.000006547
     46        1          -0.000001881   -0.000017221    0.000016174
     47        1          -0.000008749    0.000010132   -0.000010315
     48        1           0.000005703    0.000002187   -0.000004578
     49        1           0.000000640   -0.000000891    0.000001102
     50        1           0.000000254    0.000007009   -0.000018456
     51        1           0.000007211   -0.000017271   -0.000010928
     52        1           0.000002389    0.000000988    0.000007228
     53        1          -0.000006346   -0.000021459   -0.000001084
     54        1           0.000007758    0.000005592   -0.000000344
     55        1           0.000015479    0.000017861   -0.000008228
     56        1          -0.000004637    0.000007311   -0.000001803
     57        1           0.000001551    0.000002385   -0.000005969
     58        1           0.000001082   -0.000007775    0.000004504
     59        8          -0.000190977   -0.000000642    0.000065260
     60        1           0.000083071    0.000040800   -0.000100728
     61        1           0.000004974   -0.000123129    0.000079736
     62       29           0.000076994    0.000113950   -0.000020128
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000190977 RMS     0.000040354

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000174014 RMS     0.000020466
 Search for a local minimum.
 Step number  34 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29   30
                                                     31   32   33   34
 DE= -2.33D-06 DEPred=-1.62D-06 R= 1.44D+00
 TightC=F SS=  1.41D+00  RLast= 2.88D-02 DXNew= 2.7192D+00 8.6340D-02
 Trust test= 1.44D+00 RLast= 2.88D-02 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00131   0.00224   0.00246   0.00267   0.00299
     Eigenvalues ---    0.00305   0.00338   0.00428   0.00471   0.00850
     Eigenvalues ---    0.01121   0.01204   0.01438   0.01627   0.01657
     Eigenvalues ---    0.01735   0.01796   0.01890   0.02028   0.02213
     Eigenvalues ---    0.02261   0.02284   0.02322   0.02354   0.02412
     Eigenvalues ---    0.02437   0.02489   0.02534   0.02581   0.02676
     Eigenvalues ---    0.02710   0.02725   0.02805   0.03484   0.03545
     Eigenvalues ---    0.03820   0.03862   0.04004   0.04142   0.04200
     Eigenvalues ---    0.04314   0.04526   0.04655   0.04899   0.05164
     Eigenvalues ---    0.05372   0.05414   0.05454   0.05470   0.05479
     Eigenvalues ---    0.05485   0.05528   0.05562   0.05588   0.05593
     Eigenvalues ---    0.05617   0.06311   0.07913   0.08570   0.08905
     Eigenvalues ---    0.09210   0.09435   0.09509   0.09605   0.10385
     Eigenvalues ---    0.10948   0.12088   0.12354   0.12651   0.12882
     Eigenvalues ---    0.12912   0.13054   0.13188   0.14361   0.14866
     Eigenvalues ---    0.15467   0.15783   0.15915   0.15974   0.15983
     Eigenvalues ---    0.15989   0.15990   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16003   0.16003   0.16005   0.16009   0.16016
     Eigenvalues ---    0.16030   0.16048   0.16074   0.16086   0.16199
     Eigenvalues ---    0.16338   0.16466   0.17617   0.18268   0.19824
     Eigenvalues ---    0.21237   0.21903   0.22252   0.22468   0.22657
     Eigenvalues ---    0.22940   0.22951   0.23042   0.23296   0.23805
     Eigenvalues ---    0.24397   0.24683   0.24921   0.25211   0.25414
     Eigenvalues ---    0.28020   0.28802   0.29213   0.29557   0.29984
     Eigenvalues ---    0.30965   0.31750   0.32256   0.33249   0.34120
     Eigenvalues ---    0.35317   0.37119   0.37145   0.37206   0.37213
     Eigenvalues ---    0.37224   0.37226   0.37228   0.37229   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37231
     Eigenvalues ---    0.37232   0.37232   0.37233   0.37236   0.37241
     Eigenvalues ---    0.37250   0.37268   0.37273   0.37285   0.37330
     Eigenvalues ---    0.37436   0.37562   0.37720   0.43034   0.43582
     Eigenvalues ---    0.43827   0.46142   0.46955   0.47237   0.47628
     Eigenvalues ---    0.47688   0.47694   0.47863   0.50546   0.50947
     Eigenvalues ---    0.51172   0.57068   0.58232   0.58608   0.59705
     Eigenvalues ---    0.59844   0.60028   0.73261   0.746041000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-3.85959566D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.54569   -0.29751   -0.38063    0.05503    0.07742
 Iteration  1 RMS(Cart)=  0.00300191 RMS(Int)=  0.00000296
 Iteration  2 RMS(Cart)=  0.00000489 RMS(Int)=  0.00000073
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000073
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041   0.00001   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069  -0.00002   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175  -0.00001   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799  -0.00001   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808   0.00001   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00000   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345  -0.00001   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351   0.00000   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787   0.00000   0.00000   0.00000   0.00000   3.83787
   X21       10.66071   0.00000   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708  -0.00003   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703   0.00003   0.00000   0.00000   0.00000   4.16703
    R1        2.93960   0.00002  -0.00001   0.00003   0.00002   2.93962
    R2        2.07186   0.00000   0.00002   0.00000   0.00001   2.07187
    R3        2.06759   0.00000   0.00000  -0.00001   0.00000   2.06759
    R4        2.07483   0.00000   0.00000   0.00000   0.00000   2.07483
    R5        2.84089   0.00001  -0.00001   0.00004   0.00003   2.84092
    R6        2.06988   0.00000   0.00000   0.00000   0.00000   2.06989
    R7        2.07710   0.00000  -0.00002   0.00000  -0.00003   2.07708
    R8        2.61736   0.00003  -0.00005   0.00002  -0.00003   2.61733
    R9        2.65452  -0.00003   0.00013  -0.00003   0.00009   2.65461
   R10        2.65630   0.00000  -0.00001   0.00002   0.00001   2.65630
   R11        2.04074  -0.00001  -0.00003  -0.00001  -0.00003   2.04070
   R12        2.58960  -0.00002  -0.00009  -0.00002  -0.00011   2.58949
   R13        1.91361   0.00000   0.00000   0.00000   0.00000   1.91361
   R14        2.54038   0.00001   0.00003   0.00001   0.00004   2.54042
   R15        2.03562   0.00000   0.00001   0.00000   0.00001   2.03562
   R16        3.84416  -0.00005  -0.00054  -0.00024  -0.00078   3.84338
   R17        2.91967  -0.00003   0.00010  -0.00001   0.00009   2.91976
   R18        2.07504  -0.00002   0.00002  -0.00002   0.00000   2.07504
   R19        2.07509  -0.00001   0.00005  -0.00001   0.00004   2.07513
   R20        2.07475  -0.00004  -0.00005  -0.00003  -0.00008   2.07467
   R21        2.93798   0.00003  -0.00011   0.00005  -0.00006   2.93792
   R22        2.07500   0.00000   0.00000   0.00000  -0.00001   2.07500
   R23        2.07502   0.00001  -0.00007   0.00002  -0.00005   2.07497
   R24        2.86029   0.00000   0.00005   0.00001   0.00006   2.86035
   R25        2.06855  -0.00001  -0.00003   0.00000  -0.00003   2.06852
   R26        2.07219  -0.00002   0.00005  -0.00002   0.00002   2.07222
   R27        2.56639  -0.00006   0.00044  -0.00004   0.00040   2.56678
   R28        2.38092   0.00005  -0.00007   0.00000  -0.00007   2.38084
   R29        2.00175  -0.00011   0.00000   0.00017   0.00017   2.00192
   R30        4.75373   0.00002   0.00998   0.00348   0.01346   4.76719
   R31        2.93718  -0.00002   0.00014  -0.00002   0.00012   2.93730
   R32        2.07184  -0.00002   0.00002  -0.00001   0.00001   2.07185
   R33        2.07173  -0.00001  -0.00001  -0.00001  -0.00002   2.07171
   R34        2.07419  -0.00002   0.00001  -0.00001   0.00001   2.07420
   R35        2.84185  -0.00003   0.00002  -0.00005  -0.00003   2.84182
   R36        2.07097   0.00000  -0.00002  -0.00001  -0.00003   2.07094
   R37        2.07685   0.00001  -0.00001   0.00001   0.00000   2.07685
   R38        2.61740  -0.00001   0.00007  -0.00004   0.00004   2.61744
   R39        2.65280   0.00003  -0.00006   0.00005  -0.00001   2.65280
   R40        2.65157   0.00001   0.00002   0.00003   0.00006   2.65163
   R41        2.03593  -0.00001   0.00000   0.00001   0.00002   2.03595
   R42        2.59267  -0.00001  -0.00006  -0.00004  -0.00010   2.59256
   R43        1.91348   0.00000   0.00000   0.00000   0.00000   1.91348
   R44        2.53678   0.00001   0.00003   0.00002   0.00005   2.53683
   R45        2.03552   0.00000  -0.00001   0.00000  -0.00001   2.03551
   R46        3.89350   0.00003  -0.00002  -0.00005  -0.00008   3.89343
   R47        2.91577  -0.00003   0.00020  -0.00012   0.00008   2.91585
   R48        2.07298  -0.00002  -0.00002  -0.00001  -0.00003   2.07295
   R49        2.07294   0.00000  -0.00004   0.00002  -0.00002   2.07291
   R50        2.06938  -0.00001   0.00000   0.00000   0.00000   2.06937
   R51        2.84256  -0.00003   0.00007  -0.00005   0.00002   2.84258
   R52        2.07862   0.00000   0.00001   0.00000   0.00001   2.07863
   R53        2.07853   0.00002  -0.00007   0.00002  -0.00005   2.07847
   R54        2.61958   0.00001   0.00006   0.00000   0.00006   2.61964
   R55        2.65254  -0.00001  -0.00007  -0.00001  -0.00008   2.65246
   R56        2.65133  -0.00002  -0.00001  -0.00002  -0.00003   2.65130
   R57        2.03532   0.00000  -0.00001   0.00002   0.00001   2.03533
   R58        2.59156   0.00000  -0.00003  -0.00001  -0.00004   2.59153
   R59        1.91494   0.00000   0.00000   0.00000   0.00001   1.91494
   R60        2.53511   0.00002   0.00003   0.00002   0.00005   2.53516
   R61        2.03832   0.00000   0.00000   0.00000   0.00000   2.03832
   R62        3.82104  -0.00002   0.00024   0.00007   0.00032   3.82136
   R63        1.85728  -0.00004   0.00000  -0.00015  -0.00015   1.85713
   R64        2.77219  -0.00017   0.00149  -0.00089   0.00061   2.77280
   R65        3.55530  -0.00001   0.00049   0.00007   0.00056   3.55587
    A1        1.92162   0.00001   0.00005   0.00000   0.00005   1.92167
    A2        1.93292  -0.00001  -0.00002  -0.00001  -0.00002   1.93290
    A3        1.94636  -0.00001   0.00006  -0.00004   0.00002   1.94639
    A4        1.88992   0.00000  -0.00003   0.00001  -0.00002   1.88990
    A5        1.88156   0.00000  -0.00007   0.00002  -0.00005   1.88151
    A6        1.88970   0.00001   0.00001   0.00001   0.00002   1.88973
    A7        1.96453  -0.00002  -0.00008   0.00002  -0.00006   1.96447
    A8        1.90731   0.00001   0.00001   0.00001   0.00001   1.90732
    A9        1.91468   0.00000   0.00007  -0.00003   0.00004   1.91472
   A10        1.88631   0.00000  -0.00005   0.00001  -0.00004   1.88627
   A11        1.92737   0.00002   0.00006   0.00001   0.00007   1.92744
   A12        1.86040  -0.00001   0.00000  -0.00002  -0.00002   1.86038
   A13        2.28756  -0.00002  -0.00001  -0.00004  -0.00005   2.28751
   A14        2.15812   0.00003   0.00005   0.00006   0.00011   2.15823
   A15        1.83409  -0.00001  -0.00004  -0.00003  -0.00007   1.83402
   A16        1.90870   0.00000   0.00006   0.00000   0.00006   1.90876
   A17        2.23691   0.00000  -0.00011  -0.00001  -0.00012   2.23679
   A18        2.13722   0.00000   0.00005   0.00000   0.00005   2.13727
   A19        1.90227   0.00001  -0.00002   0.00005   0.00004   1.90231
   A20        2.18816   0.00000  -0.00003  -0.00002  -0.00005   2.18812
   A21        2.19255  -0.00001   0.00006  -0.00003   0.00002   2.19257
   A22        1.91113   0.00000   0.00004  -0.00002   0.00002   1.91115
   A23        2.17130   0.00000   0.00007   0.00003   0.00011   2.17140
   A24        2.20074  -0.00001  -0.00012  -0.00001  -0.00013   2.20061
   A25        1.86835  -0.00001  -0.00004   0.00000  -0.00004   1.86831
   A26        2.13294  -0.00001  -0.00061  -0.00036  -0.00097   2.13197
   A27        2.22577   0.00003   0.00043   0.00032   0.00075   2.22653
   A28        1.93548  -0.00001  -0.00008   0.00000  -0.00008   1.93541
   A29        1.93036  -0.00001  -0.00007   0.00001  -0.00006   1.93030
   A30        1.94483   0.00001  -0.00002   0.00001  -0.00002   1.94482
   A31        1.88420   0.00001  -0.00004   0.00002  -0.00002   1.88418
   A32        1.88266   0.00000   0.00021  -0.00003   0.00018   1.88285
   A33        1.88409   0.00000   0.00001   0.00000   0.00000   1.88410
   A34        1.97721   0.00002  -0.00012   0.00003  -0.00009   1.97711
   A35        1.91308  -0.00001  -0.00023  -0.00001  -0.00025   1.91283
   A36        1.91726   0.00000  -0.00007   0.00004  -0.00003   1.91724
   A37        1.88573  -0.00001   0.00030  -0.00006   0.00024   1.88598
   A38        1.89929   0.00000   0.00001   0.00006   0.00007   1.89935
   A39        1.86786   0.00000   0.00013  -0.00006   0.00007   1.86793
   A40        1.93556   0.00003  -0.00014   0.00005  -0.00008   1.93548
   A41        1.92889  -0.00001   0.00012   0.00001   0.00013   1.92902
   A42        1.90974  -0.00001   0.00009   0.00000   0.00009   1.90983
   A43        1.88344   0.00000  -0.00006   0.00000  -0.00006   1.88338
   A44        1.90575  -0.00001   0.00003  -0.00004  -0.00001   1.90574
   A45        1.89988   0.00000  -0.00005  -0.00002  -0.00008   1.89980
   A46        1.98961   0.00004  -0.00030   0.00006  -0.00023   1.98937
   A47        2.16190  -0.00004   0.00017  -0.00009   0.00008   2.16198
   A48        2.12988   0.00000   0.00014  -0.00001   0.00013   2.13000
   A49        1.95066   0.00000   0.00025   0.00008   0.00034   1.95099
   A50        1.76923  -0.00007  -0.00039  -0.00037  -0.00076   1.76847
   A51        1.93224  -0.00001  -0.00007   0.00001  -0.00006   1.93217
   A52        1.92379  -0.00001   0.00002  -0.00005  -0.00003   1.92376
   A53        1.94617   0.00001  -0.00004   0.00006   0.00003   1.94620
   A54        1.88896   0.00001   0.00004   0.00001   0.00004   1.88900
   A55        1.88671   0.00000   0.00003   0.00001   0.00004   1.88675
   A56        1.88419   0.00000   0.00003  -0.00004  -0.00001   1.88418
   A57        1.96962   0.00001   0.00011   0.00001   0.00013   1.96975
   A58        1.90695  -0.00001   0.00003  -0.00006  -0.00002   1.90692
   A59        1.91328  -0.00001  -0.00012   0.00005  -0.00007   1.91321
   A60        1.89150   0.00000  -0.00001  -0.00008  -0.00008   1.89142
   A61        1.92222   0.00000  -0.00003   0.00007   0.00004   1.92226
   A62        1.85666   0.00000   0.00001   0.00000   0.00001   1.85667
   A63        2.29263   0.00001   0.00012   0.00002   0.00015   2.29278
   A64        2.15780  -0.00001  -0.00009  -0.00005  -0.00014   2.15766
   A65        1.83097   0.00000  -0.00001   0.00002   0.00001   1.83098
   A66        1.91392  -0.00001  -0.00001  -0.00002  -0.00003   1.91389
   A67        2.23831   0.00001  -0.00009   0.00002  -0.00007   2.23824
   A68        2.12967   0.00000   0.00011   0.00000   0.00011   2.12978
   A69        1.90106   0.00000   0.00003   0.00000   0.00002   1.90108
   A70        2.18796   0.00000  -0.00001   0.00001   0.00000   2.18796
   A71        2.19363   0.00000  -0.00003  -0.00001  -0.00004   2.19359
   A72        1.91352   0.00000   0.00003  -0.00001   0.00003   1.91355
   A73        2.16902   0.00000   0.00006   0.00000   0.00005   2.16907
   A74        2.20052   0.00000  -0.00009   0.00001  -0.00007   2.20045
   A75        1.86515   0.00001  -0.00004   0.00002  -0.00003   1.86513
   A76        2.12530   0.00004   0.00030   0.00033   0.00063   2.12592
   A77        2.28061  -0.00006  -0.00036  -0.00058  -0.00094   2.27966
   A78        1.94344  -0.00002   0.00009  -0.00005   0.00005   1.94349
   A79        1.94365   0.00001  -0.00001   0.00001   0.00000   1.94364
   A80        1.92195  -0.00001   0.00003  -0.00006  -0.00003   1.92192
   A81        1.89371   0.00000  -0.00002   0.00003   0.00001   1.89372
   A82        1.87942   0.00002  -0.00004   0.00011   0.00007   1.87949
   A83        1.87933  -0.00001  -0.00006  -0.00004  -0.00010   1.87923
   A84        1.95906  -0.00002   0.00011  -0.00008   0.00003   1.95909
   A85        1.90929   0.00001  -0.00009   0.00001  -0.00008   1.90921
   A86        1.90942   0.00000   0.00014  -0.00004   0.00010   1.90951
   A87        1.91360   0.00001  -0.00012   0.00006  -0.00006   1.91354
   A88        1.91270   0.00001  -0.00004   0.00005   0.00001   1.91271
   A89        1.85696   0.00000   0.00000   0.00000   0.00000   1.85696
   A90        2.29593   0.00000  -0.00004   0.00000  -0.00004   2.29589
   A91        2.15841  -0.00001   0.00007  -0.00005   0.00002   2.15842
   A92        1.82885   0.00001  -0.00002   0.00004   0.00002   1.82887
   A93        1.91352  -0.00001   0.00002  -0.00004  -0.00002   1.91350
   A94        2.24616   0.00001  -0.00005   0.00001  -0.00004   2.24612
   A95        2.12348   0.00000   0.00003   0.00002   0.00006   2.12353
   A96        1.90363   0.00000   0.00003  -0.00002   0.00000   1.90364
   A97        2.19133   0.00001   0.00001   0.00002   0.00003   2.19136
   A98        2.18822   0.00000  -0.00004   0.00000  -0.00004   2.18819
   A99        1.91199   0.00000   0.00002   0.00000   0.00001   1.91200
   A100       2.17120   0.00000   0.00001  -0.00001   0.00001   2.17120
   A101       2.20000   0.00000  -0.00003   0.00001  -0.00002   2.19998
   A102       1.86678   0.00001  -0.00004   0.00003  -0.00001   1.86677
   A103       2.22785   0.00003   0.00013   0.00018   0.00031   2.22816
   A104       2.18853  -0.00003  -0.00009  -0.00020  -0.00029   2.18824
   A105       1.75615   0.00001   0.00166   0.00057   0.00223   1.75838
   A106       2.02119   0.00006  -0.00060   0.00017  -0.00043   2.02076
   A107       2.22435  -0.00007  -0.00082  -0.00036  -0.00118   2.22317
   A108       1.92114  -0.00002  -0.00300  -0.00130  -0.00430   1.91684
   A109       2.90262   0.00009   0.00134   0.00063   0.00197   2.90460
   A110       2.17251  -0.00001   0.00014   0.00052   0.00066   2.17317
   A111       1.72081  -0.00003   0.00028   0.00002   0.00030   1.72111
   A112       1.71268   0.00001  -0.00013  -0.00021  -0.00034   1.71234
   A113       1.69596   0.00003   0.00009   0.00000   0.00009   1.69605
   A114       1.68940  -0.00001   0.00002   0.00018   0.00020   1.68960
   A115       2.55953   0.00001  -0.00037  -0.00027  -0.00064   2.55889
    D1        3.11837   0.00000   0.00058  -0.00014   0.00043   3.11880
    D2        1.02246   0.00000   0.00069  -0.00018   0.00052   1.02298
    D3       -1.01133   0.00000   0.00065  -0.00014   0.00051  -1.01082
    D4        1.02872   0.00000   0.00060  -0.00016   0.00045   1.02916
    D5       -1.06719   0.00000   0.00072  -0.00019   0.00053  -1.06667
    D6       -3.10098   0.00000   0.00067  -0.00015   0.00052  -3.10046
    D7       -1.07698   0.00000   0.00056  -0.00014   0.00042  -1.07656
    D8        3.11029   0.00000   0.00068  -0.00017   0.00050   3.11079
    D9        1.07650   0.00000   0.00063  -0.00014   0.00049   1.07700
   D10       -1.64049   0.00001  -0.00128   0.00095  -0.00033  -1.64082
   D11        1.39866   0.00000  -0.00124   0.00083  -0.00041   1.39824
   D12        0.46750   0.00001  -0.00136   0.00098  -0.00038   0.46712
   D13       -2.77653   0.00000  -0.00132   0.00086  -0.00046  -2.77700
   D14        2.49630   0.00002  -0.00136   0.00097  -0.00039   2.49591
   D15       -0.74774   0.00001  -0.00132   0.00085  -0.00047  -0.74821
   D16        3.03572  -0.00001  -0.00009   0.00000  -0.00010   3.03563
   D17       -0.13438  -0.00002  -0.00011  -0.00041  -0.00052  -0.13490
   D18       -0.01759   0.00000  -0.00013   0.00010  -0.00003  -0.01762
   D19        3.09549  -0.00001  -0.00015  -0.00031  -0.00045   3.09504
   D20       -3.05377   0.00001   0.00015   0.00005   0.00020  -3.05357
   D21        0.10857   0.00000  -0.00043  -0.00001  -0.00044   0.10813
   D22        0.00788   0.00000   0.00018  -0.00005   0.00013   0.00801
   D23       -3.11296  -0.00001  -0.00039  -0.00011  -0.00051  -3.11346
   D24        0.02113   0.00000   0.00003  -0.00011  -0.00008   0.02105
   D25       -2.79093  -0.00002   0.00053  -0.00006   0.00048  -2.79046
   D26       -3.09390   0.00001   0.00005   0.00026   0.00031  -3.09359
   D27        0.37722  -0.00001   0.00055   0.00032   0.00087   0.37809
   D28        0.00515   0.00000  -0.00017  -0.00002  -0.00019   0.00496
   D29       -3.13019  -0.00001  -0.00004   0.00011   0.00006  -3.13012
   D30        3.12592   0.00001   0.00041   0.00004   0.00045   3.12637
   D31       -0.00941   0.00000   0.00054   0.00017   0.00071  -0.00871
   D32       -0.01590   0.00000   0.00009   0.00008   0.00017  -0.01574
   D33        2.77319   0.00001  -0.00072  -0.00015  -0.00087   2.77232
   D34        3.11930   0.00001  -0.00005  -0.00005  -0.00009   3.11921
   D35       -0.37479   0.00002  -0.00085  -0.00028  -0.00113  -0.37592
   D36        1.26726  -0.00001  -0.00122  -0.00128  -0.00249   1.26477
   D37        3.09791   0.00000  -0.00085  -0.00109  -0.00193   3.09598
   D38       -0.54907   0.00000  -0.00119  -0.00151  -0.00270  -0.55177
   D39       -1.47358  -0.00003  -0.00045  -0.00110  -0.00155  -1.47514
   D40        0.35707  -0.00001  -0.00008  -0.00092  -0.00099   0.35607
   D41        2.99327  -0.00002  -0.00042  -0.00134  -0.00176   2.99151
   D42       -0.96780   0.00001  -0.00290   0.00052  -0.00239  -0.97018
   D43        1.13974   0.00000  -0.00277   0.00046  -0.00231   1.13743
   D44       -3.09577   0.00000  -0.00279   0.00040  -0.00239  -3.09815
   D45       -3.05764   0.00001  -0.00276   0.00049  -0.00227  -3.05991
   D46       -0.95010   0.00000  -0.00262   0.00043  -0.00219  -0.95230
   D47        1.09758   0.00000  -0.00265   0.00038  -0.00227   1.09531
   D48        1.12970   0.00001  -0.00271   0.00049  -0.00222   1.12748
   D49       -3.04595   0.00000  -0.00257   0.00042  -0.00215  -3.04810
   D50       -0.99827   0.00000  -0.00259   0.00037  -0.00222  -1.00050
   D51       -0.94215  -0.00001   0.00009  -0.00038  -0.00029  -0.94244
   D52        1.14583   0.00000   0.00001  -0.00034  -0.00033   1.14550
   D53       -3.04549  -0.00001   0.00008  -0.00036  -0.00028  -3.04577
   D54       -3.06509   0.00000   0.00026  -0.00034  -0.00009  -3.06517
   D55       -0.97711   0.00000   0.00017  -0.00030  -0.00013  -0.97724
   D56        1.11476   0.00000   0.00024  -0.00033  -0.00008   1.11467
   D57        1.19583   0.00000  -0.00006  -0.00028  -0.00034   1.19550
   D58       -2.99937   0.00001  -0.00014  -0.00024  -0.00038  -2.99975
   D59       -0.90751   0.00000  -0.00007  -0.00026  -0.00033  -0.90784
   D60       -1.16104   0.00000   0.00094   0.00001   0.00095  -1.16009
   D61        1.91707  -0.00001   0.00111  -0.00065   0.00046   1.91753
   D62        3.00717   0.00000   0.00091  -0.00003   0.00088   3.00804
   D63       -0.19791  -0.00001   0.00108  -0.00069   0.00039  -0.19752
   D64        0.94466   0.00000   0.00099   0.00002   0.00101   0.94567
   D65       -2.26041  -0.00001   0.00116  -0.00064   0.00052  -2.25990
   D66        3.05222  -0.00001  -0.00012  -0.00037  -0.00049   3.05173
   D67       -0.02720   0.00000  -0.00029   0.00028  -0.00001  -0.02721
   D68       -3.10941  -0.00002  -0.00044   0.00015  -0.00029  -3.10970
   D69       -0.03623  -0.00003  -0.00027  -0.00056  -0.00084  -0.03707
   D70       -0.52876  -0.00002   0.00013  -0.00120  -0.00107  -0.52984
   D71        0.38716   0.00001   0.00038   0.00083   0.00122   0.38838
   D72       -1.03652   0.00000   0.00058  -0.00001   0.00057  -1.03594
   D73        1.06901   0.00000   0.00067  -0.00014   0.00053   1.06955
   D74        3.09730  -0.00001   0.00063  -0.00014   0.00049   3.09779
   D75       -3.12593   0.00000   0.00057   0.00001   0.00058  -3.12535
   D76       -1.02040   0.00000   0.00066  -0.00012   0.00054  -1.01986
   D77        1.00788  -0.00001   0.00062  -0.00012   0.00050   1.00838
   D78        1.06480   0.00000   0.00054   0.00005   0.00059   1.06540
   D79       -3.11285   0.00000   0.00063  -0.00008   0.00055  -3.11230
   D80       -1.08456   0.00000   0.00059  -0.00008   0.00051  -1.08406
   D81        1.54106   0.00001   0.00303   0.00203   0.00506   1.54612
   D82       -1.52626   0.00001   0.00264   0.00224   0.00488  -1.52138
   D83       -0.57326   0.00002   0.00292   0.00215   0.00507  -0.56819
   D84        2.64260   0.00001   0.00253   0.00235   0.00489   2.64749
   D85       -2.59773   0.00001   0.00293   0.00216   0.00509  -2.59265
   D86        0.61813   0.00001   0.00254   0.00236   0.00490   0.62304
   D87       -3.06422   0.00000  -0.00025  -0.00002  -0.00027  -3.06449
   D88        0.13167  -0.00001  -0.00058   0.00005  -0.00053   0.13114
   D89        0.01340   0.00000   0.00008  -0.00020  -0.00013   0.01327
   D90       -3.07390  -0.00001  -0.00025  -0.00013  -0.00038  -3.07428
   D91        3.07922   0.00000   0.00029   0.00009   0.00039   3.07960
   D92       -0.09597   0.00000  -0.00017  -0.00003  -0.00020  -0.09617
   D93       -0.00471   0.00000  -0.00001   0.00025   0.00024  -0.00447
   D94        3.10329   0.00000  -0.00048   0.00013  -0.00035   3.10294
   D95       -0.01736   0.00000  -0.00011   0.00008  -0.00003  -0.01739
   D96        2.97411  -0.00004  -0.00079  -0.00143  -0.00222   2.97189
   D97        3.07394   0.00001   0.00019   0.00001   0.00020   3.07414
   D98       -0.21778  -0.00003  -0.00050  -0.00149  -0.00199  -0.21977
   D99       -0.00605   0.00000  -0.00006  -0.00022  -0.00027  -0.00632
   D100       3.11941   0.00000   0.00001   0.00010   0.00011   3.11952
   D101      -3.11391   0.00000   0.00041  -0.00010   0.00031  -3.11360
   D102       0.01155   0.00000   0.00047   0.00022   0.00070   0.01225
   D103       0.01415   0.00000   0.00010   0.00008   0.00019   0.01434
   D104      -2.95900   0.00004   0.00079   0.00166   0.00244  -2.95656
   D105      -3.11095   0.00000   0.00004  -0.00024  -0.00021  -3.11115
   D106       0.19908   0.00003   0.00072   0.00133   0.00205   0.20113
   D107      -0.96566   0.00001  -0.00004  -0.00058  -0.00062  -0.96629
   D108      -2.80894   0.00003  -0.00051  -0.00077  -0.00128  -2.81022
   D109       0.86254   0.00001  -0.00015  -0.00055  -0.00070   0.86184
   D110       1.98608  -0.00003  -0.00085  -0.00239  -0.00325   1.98283
   D111       0.14281  -0.00001  -0.00132  -0.00259  -0.00390   0.13890
   D112      -2.46890  -0.00003  -0.00096  -0.00237  -0.00332  -2.47222
   D113      -1.05405   0.00000  -0.00026   0.00036   0.00010  -1.05396
   D114       3.10091   0.00000  -0.00012   0.00033   0.00020   3.10111
   D115       1.07311   0.00000  -0.00014   0.00034   0.00020   1.07331
   D116       1.06213   0.00000  -0.00023   0.00037   0.00014   1.06227
   D117      -1.06609   0.00000  -0.00009   0.00034   0.00025  -1.06584
   D118      -3.09389   0.00000  -0.00011   0.00035   0.00024  -3.09364
   D119      -3.13754   0.00000  -0.00029   0.00029   0.00000  -3.13754
   D120       1.01742  -0.00001  -0.00015   0.00025   0.00011   1.01752
   D121      -1.01038  -0.00001  -0.00017   0.00027   0.00010  -1.01028
   D122      -0.00780  -0.00001  -0.00249  -0.00241  -0.00490  -0.01270
   D123       3.12950  -0.00001  -0.00187  -0.00244  -0.00432   3.12518
   D124       2.11797   0.00000  -0.00262  -0.00240  -0.00502   2.11295
   D125      -1.02792   0.00000  -0.00200  -0.00244  -0.00444  -1.03236
   D126      -2.13309   0.00000  -0.00271  -0.00234  -0.00505  -2.13814
   D127       1.00420   0.00000  -0.00209  -0.00238  -0.00447   0.99973
   D128       3.13785   0.00001   0.00035   0.00021   0.00056   3.13841
   D129       0.00446   0.00001   0.00011   0.00036   0.00046   0.00493
   D130      -0.00004   0.00001  -0.00018   0.00024   0.00006   0.00002
   D131      -3.13343   0.00001  -0.00043   0.00039  -0.00004  -3.13347
   D132      -3.13886  -0.00001  -0.00032  -0.00012  -0.00044  -3.13929
   D133       0.00028   0.00000  -0.00034  -0.00004  -0.00038  -0.00011
   D134      -0.00059  -0.00001   0.00016  -0.00015   0.00002  -0.00058
   D135       3.13854   0.00000   0.00014  -0.00007   0.00007   3.13861
   D136       0.00067  -0.00001   0.00013  -0.00025  -0.00012   0.00055
   D137       3.13577   0.00002   0.00094   0.00069   0.00163   3.13739
   D138       3.13473  -0.00001   0.00036  -0.00038  -0.00003   3.13471
   D139      -0.01335   0.00002   0.00116   0.00056   0.00172  -0.01164
   D140       0.00104   0.00000  -0.00009   0.00000  -0.00009   0.00095
   D141       3.14057   0.00000  -0.00060   0.00002  -0.00058   3.13999
   D142      -3.13810   0.00000  -0.00006  -0.00008  -0.00014  -3.13824
   D143       0.00143   0.00000  -0.00057  -0.00006  -0.00063   0.00080
   D144      -0.00104   0.00000  -0.00003   0.00015   0.00012  -0.00092
   D145      -3.13632  -0.00002  -0.00081  -0.00076  -0.00157  -3.13790
   D146      -3.14053   0.00000   0.00049   0.00013   0.00063  -3.13990
   D147       0.00737  -0.00002  -0.00028  -0.00079  -0.00107   0.00630
   D148      -1.25553  -0.00002   0.00076   0.00068   0.00144  -1.25409
   D149       0.95380  -0.00003   0.00100   0.00123   0.00223   0.95603
   D150       2.94498   0.00001   0.00089   0.00137   0.00226   2.94724
   D151       1.87844   0.00001   0.00170   0.00179   0.00348   1.88193
   D152      -2.19541   0.00000   0.00194   0.00234   0.00428  -2.19113
   D153      -0.20424   0.00004   0.00183   0.00247   0.00431  -0.19993
   D154      -0.39783   0.00002   0.00022  -0.00043  -0.00021  -0.39804
   D155       2.06412  -0.00001   0.00017  -0.00021  -0.00004   2.06408
   D156       0.90349   0.00002   0.00114   0.00199   0.00313   0.90662
   D157      -1.44476  -0.00003   0.00087   0.00135   0.00222  -1.44254
   D158      -0.60180  -0.00003  -0.00238  -0.00050  -0.00288  -0.60468
   D159      -2.80722  -0.00002  -0.00249  -0.00104  -0.00354  -2.81075
   D160       1.48300  -0.00007  -0.00241  -0.00113  -0.00354   1.47946
   D161       1.64816  -0.00001  -0.00130   0.00031  -0.00099   1.64717
   D162      -0.55725   0.00000  -0.00141  -0.00023  -0.00164  -0.55890
   D163      -2.55022  -0.00005  -0.00132  -0.00032  -0.00164  -2.55187
         Item               Value     Threshold  Converged?
 Maximum Force            0.000174     0.000450     YES
 RMS     Force            0.000021     0.000300     YES
 Maximum Displacement     0.013066     0.001800     NO 
 RMS     Displacement     0.003002     0.001200     NO 
 Predicted change in Energy=-1.277914D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.753693   -2.940682    3.041397
      2          6           0       -2.325396   -3.753055    1.785832
      3          6           0       -1.139976   -3.149630    1.085321
      4          6           0       -1.064621   -2.264744    0.022493
      5          7           0        0.187458   -3.323950    1.510623
      6          6           0        1.010785   -2.557336    0.728217
      7          7           0        0.275443   -1.891151   -0.178810
      8          6           0       -4.373705   -0.077951    1.122184
      9          6           0       -5.063786    0.862593    0.109068
     10          6           0       -5.130747    0.274379   -1.328485
     11          6           0       -3.755279   -0.136879   -1.808100
     12          8           0       -2.898883    0.902366   -1.985559
     13          8           0       -3.395211   -1.333974   -1.965050
     14          6           0       -1.596157    3.956302    2.848459
     15          6           0       -1.479458    4.298119    1.336657
     16          6           0       -0.507953    3.409413    0.610107
     17          6           0       -0.679751    2.188252   -0.020547
     18          7           0        0.868119    3.672002    0.519943
     19          6           0        1.477200    2.633109   -0.137248
     20          7           0        0.560941    1.709485   -0.468186
     21          6           0        5.758756    0.224238    2.235419
     22          6           0        6.112083   -0.178657    0.788459
     23          6           0        4.893141   -0.287457   -0.086212
     24          6           0        3.546380   -0.104687    0.186795
     25          7           0        4.940460   -0.620192   -1.449007
     26          6           0        3.664724   -0.631497   -1.952038
     27          7           0        2.795560   -0.320543   -0.978582
     28          1           0       -3.633018   -3.401622    3.506575
     29          1           0       -3.008925   -1.912188    2.769070
     30          1           0       -1.953920   -2.909433    3.792988
     31          1           0       -3.158612   -3.787331    1.075664
     32          1           0       -2.113712   -4.793032    2.071751
     33          1           0       -1.866847   -1.905848   -0.605042
     34          1           0        0.487026   -3.933086    2.262055
     35          1           0        2.081906   -2.512279    0.833299
     36          1           0       -4.861777   -1.061441    1.138739
     37          1           0       -4.424040    0.342043    2.135552
     38          1           0       -3.315844   -0.230828    0.871429
     39          1           0       -6.089921    1.070907    0.439742
     40          1           0       -4.535765    1.824687    0.073985
     41          1           0       -5.773870   -0.611091   -1.351266
     42          1           0       -5.540550    1.027592   -2.012003
     43          1           0       -1.927433    2.920426    2.987223
     44          1           0       -2.325519    4.617245    3.331228
     45          1           0       -0.635028    4.078988    3.364156
     46          1           0       -2.463137    4.192632    0.865239
     47          1           0       -1.190211    5.351714    1.217812
     48          1           0       -1.599353    1.661792   -0.215271
     49          1           0        1.328441    4.508361    0.857437
     50          1           0        2.530326    2.589846   -0.359275
     51          1           0        5.258626    1.200022    2.267535
     52          1           0        5.104207   -0.518143    2.708401
     53          1           0        6.669447    0.297129    2.839154
     54          1           0        6.647665   -1.139383    0.797326
     55          1           0        6.806776    0.560147    0.362654
     56          1           0        3.079073    0.167545    1.118220
     57          1           0        5.781546   -0.818325   -1.978334
     58          1           0        3.415898   -0.855831   -2.977320
     59          8           0       -0.663652   -0.163905   -2.390526
     60          1           0       -0.996668   -1.039046   -2.688904
     61          1           0       -1.924514    0.570488   -2.236026
     62         29           0        0.788226   -0.205210   -1.194250
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1708365      0.0990381      0.0836495
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.0330438307 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20469 LenP2D=   77540.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.52D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000348   -0.000007    0.000094 Ang=   0.04 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96881364     A.U. after   15 cycles
            NFock= 15  Conv=0.56D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20469 LenP2D=   77540.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002121    0.000014227   -0.000008783
      3        6           0.000067471   -0.000074840    0.000028784
      4        6          -0.000017831    0.000046416   -0.000012489
      5        7          -0.000068110    0.000005807   -0.000017235
      6        6           0.000043330   -0.000067004   -0.000057655
      7        7          -0.000025122    0.000107743    0.000069438
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000018984   -0.000065670    0.000086897
     10        6          -0.000015638   -0.000022932   -0.000054566
     11        6           0.000134472    0.000163746   -0.000060502
     12        8           0.000138313   -0.000186903    0.000024945
     13        8          -0.000038963    0.000003645    0.000030515
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000021897   -0.000014570    0.000040324
     16        6          -0.000059582   -0.000025747    0.000036672
     17        6          -0.000008979    0.000044323    0.000021238
     18        7           0.000044440    0.000031569   -0.000008233
     19        6           0.000016214   -0.000060643    0.000076518
     20        7          -0.000057281    0.000061633   -0.000134566
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000057992   -0.000030930    0.000032954
     23        6           0.000004546    0.000019792    0.000046341
     24        6           0.000018631   -0.000011154   -0.000013275
     25        7           0.000016991    0.000008777   -0.000006736
     26        6          -0.000023487    0.000032427   -0.000043430
     27        7          -0.000036711   -0.000133967    0.000101789
     28        1           0.000006364    0.000001745   -0.000008904
     29        1           0.000002616    0.000004334   -0.000005119
     30        1           0.000005405   -0.000006000   -0.000003404
     31        1           0.000002315   -0.000009786   -0.000002256
     32        1           0.000000690   -0.000000912    0.000015983
     33        1           0.000009523   -0.000014741   -0.000011547
     34        1           0.000007966    0.000000748   -0.000000253
     35        1          -0.000003556    0.000017007    0.000014335
     36        1           0.000027523    0.000011011   -0.000017617
     37        1          -0.000004702   -0.000005119   -0.000016880
     38        1          -0.000027454    0.000004797    0.000016311
     39        1          -0.000004941    0.000007571   -0.000020957
     40        1           0.000009833    0.000026295   -0.000009505
     41        1          -0.000007397    0.000000394    0.000006996
     42        1           0.000007066   -0.000002869    0.000023706
     43        1           0.000000625    0.000022272   -0.000006525
     44        1           0.000013199    0.000001924   -0.000005757
     45        1          -0.000017605   -0.000004894   -0.000000645
     46        1          -0.000001276   -0.000021662    0.000009747
     47        1          -0.000007959    0.000012866   -0.000013861
     48        1           0.000002050   -0.000000574   -0.000020393
     49        1           0.000000395   -0.000001988    0.000007466
     50        1           0.000000050    0.000013970   -0.000017365
     51        1           0.000004448   -0.000012725   -0.000017092
     52        1          -0.000004942   -0.000004285    0.000010549
     53        1          -0.000004074   -0.000020463   -0.000001062
     54        1           0.000010792    0.000007666   -0.000001848
     55        1           0.000024399    0.000032634   -0.000008494
     56        1          -0.000005225    0.000012596   -0.000003386
     57        1           0.000002054    0.000005406   -0.000002183
     58        1          -0.000001298   -0.000023555    0.000010393
     59        8          -0.000178260    0.000080353    0.000107029
     60        1           0.000034018    0.000031291   -0.000095534
     61        1          -0.000065914   -0.000150638    0.000029312
     62       29           0.000057700    0.000113940   -0.000070354
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000186903 RMS     0.000045271

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000228627 RMS     0.000026023
 Search for a local minimum.
 Step number  35 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29   30
                                                     31   32   33   34   35
 DE= -1.80D-06 DEPred=-1.28D-06 R= 1.41D+00
 TightC=F SS=  1.41D+00  RLast= 2.78D-02 DXNew= 2.7192D+00 8.3513D-02
 Trust test= 1.41D+00 RLast= 2.78D-02 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00104   0.00199   0.00243   0.00271   0.00305
     Eigenvalues ---    0.00317   0.00349   0.00451   0.00454   0.00828
     Eigenvalues ---    0.01111   0.01164   0.01214   0.01621   0.01655
     Eigenvalues ---    0.01730   0.01795   0.01889   0.02011   0.02184
     Eigenvalues ---    0.02262   0.02289   0.02321   0.02350   0.02418
     Eigenvalues ---    0.02432   0.02475   0.02535   0.02552   0.02682
     Eigenvalues ---    0.02720   0.02771   0.02845   0.03505   0.03591
     Eigenvalues ---    0.03732   0.03843   0.04012   0.04182   0.04204
     Eigenvalues ---    0.04308   0.04552   0.04696   0.04905   0.05169
     Eigenvalues ---    0.05373   0.05415   0.05454   0.05474   0.05480
     Eigenvalues ---    0.05486   0.05538   0.05565   0.05588   0.05592
     Eigenvalues ---    0.05610   0.06278   0.07914   0.08624   0.08927
     Eigenvalues ---    0.09127   0.09442   0.09500   0.09608   0.10411
     Eigenvalues ---    0.10938   0.12081   0.12392   0.12634   0.12877
     Eigenvalues ---    0.12912   0.13068   0.13243   0.14338   0.14871
     Eigenvalues ---    0.15307   0.15786   0.15914   0.15980   0.15985
     Eigenvalues ---    0.15988   0.15994   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16001   0.16003   0.16005   0.16013   0.16017
     Eigenvalues ---    0.16033   0.16048   0.16064   0.16107   0.16172
     Eigenvalues ---    0.16398   0.16454   0.17461   0.18359   0.19909
     Eigenvalues ---    0.21266   0.21897   0.22198   0.22465   0.22672
     Eigenvalues ---    0.22941   0.22951   0.23037   0.23234   0.23748
     Eigenvalues ---    0.24406   0.24710   0.24942   0.25265   0.25436
     Eigenvalues ---    0.28017   0.28753   0.29217   0.29558   0.29976
     Eigenvalues ---    0.31095   0.31738   0.32230   0.33274   0.34211
     Eigenvalues ---    0.35361   0.37104   0.37149   0.37203   0.37212
     Eigenvalues ---    0.37220   0.37227   0.37229   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37231
     Eigenvalues ---    0.37232   0.37232   0.37233   0.37236   0.37240
     Eigenvalues ---    0.37250   0.37269   0.37272   0.37296   0.37333
     Eigenvalues ---    0.37459   0.37602   0.37727   0.43128   0.43552
     Eigenvalues ---    0.43851   0.46313   0.46937   0.47231   0.47571
     Eigenvalues ---    0.47688   0.47694   0.47728   0.50476   0.50966
     Eigenvalues ---    0.51321   0.57064   0.58318   0.58606   0.59709
     Eigenvalues ---    0.59844   0.60007   0.73498   0.780661000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-4.89277248D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    2.04589   -0.78988   -0.60821    0.28066    0.07154
 Iteration  1 RMS(Cart)=  0.00415791 RMS(Int)=  0.00000613
 Iteration  2 RMS(Cart)=  0.00000883 RMS(Int)=  0.00000154
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000154
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041   0.00002   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069  -0.00002   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175  -0.00002   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799   0.00001   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808  -0.00001   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00001   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345  -0.00002   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351   0.00002   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787   0.00003   0.00000   0.00000   0.00000   3.83787
   X21       10.66071  -0.00001   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708  -0.00001   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703   0.00005   0.00000   0.00000   0.00000   4.16703
    R1        2.93962   0.00001   0.00004   0.00000   0.00005   2.93967
    R2        2.07187  -0.00001   0.00001  -0.00001   0.00000   2.07187
    R3        2.06759   0.00001   0.00000   0.00000   0.00000   2.06759
    R4        2.07483   0.00000   0.00000   0.00000   0.00000   2.07483
    R5        2.84092   0.00000   0.00003   0.00000   0.00003   2.84095
    R6        2.06989   0.00000   0.00001   0.00000   0.00001   2.06990
    R7        2.07708   0.00001  -0.00003   0.00001  -0.00002   2.07706
    R8        2.61733   0.00003   0.00000   0.00002   0.00002   2.61734
    R9        2.65461  -0.00005   0.00007  -0.00003   0.00003   2.65465
   R10        2.65630  -0.00001  -0.00003   0.00000  -0.00004   2.65627
   R11        2.04070   0.00000  -0.00005  -0.00001  -0.00006   2.04064
   R12        2.58949   0.00002  -0.00013   0.00003  -0.00010   2.58939
   R13        1.91361   0.00000   0.00000   0.00001   0.00001   1.91362
   R14        2.54042   0.00000   0.00005   0.00000   0.00005   2.54047
   R15        2.03562   0.00000   0.00000   0.00000   0.00000   2.03562
   R16        3.84338  -0.00002  -0.00098  -0.00012  -0.00110   3.84228
   R17        2.91976  -0.00004   0.00008  -0.00007   0.00000   2.91976
   R18        2.07504  -0.00003  -0.00002  -0.00001  -0.00003   2.07500
   R19        2.07513  -0.00002   0.00003  -0.00001   0.00002   2.07514
   R20        2.07467  -0.00003  -0.00012   0.00000  -0.00013   2.07455
   R21        2.93792   0.00002  -0.00004  -0.00002  -0.00007   2.93786
   R22        2.07500   0.00000   0.00000   0.00001   0.00001   2.07500
   R23        2.07497   0.00003  -0.00004   0.00003  -0.00001   2.07496
   R24        2.86035   0.00000   0.00005  -0.00001   0.00004   2.86039
   R25        2.06852   0.00001  -0.00004   0.00001  -0.00003   2.06849
   R26        2.07222  -0.00002   0.00002   0.00000   0.00002   2.07224
   R27        2.56678  -0.00015   0.00037  -0.00011   0.00026   2.56705
   R28        2.38084  -0.00002  -0.00003   0.00000  -0.00003   2.38081
   R29        2.00192  -0.00021  -0.00015   0.00029   0.00015   2.00207
   R30        4.76719  -0.00001   0.01348   0.00271   0.01619   4.78338
   R31        2.93730  -0.00004   0.00010  -0.00004   0.00006   2.93736
   R32        2.07185  -0.00002  -0.00001  -0.00001  -0.00002   2.07183
   R33        2.07171  -0.00001  -0.00003   0.00000  -0.00003   2.07168
   R34        2.07420  -0.00002  -0.00001   0.00000  -0.00001   2.07419
   R35        2.84182  -0.00003  -0.00005  -0.00005  -0.00009   2.84173
   R36        2.07094   0.00000  -0.00003   0.00000  -0.00003   2.07092
   R37        2.07685   0.00001   0.00001   0.00001   0.00002   2.07687
   R38        2.61744  -0.00002   0.00003   0.00000   0.00003   2.61747
   R39        2.65280   0.00004   0.00001   0.00004   0.00005   2.65284
   R40        2.65163   0.00002   0.00006   0.00005   0.00011   2.65174
   R41        2.03595   0.00000   0.00001   0.00003   0.00004   2.03599
   R42        2.59256   0.00001  -0.00009  -0.00001  -0.00010   2.59246
   R43        1.91348   0.00000   0.00000   0.00000   0.00000   1.91348
   R44        2.53683   0.00000   0.00006   0.00001   0.00007   2.53690
   R45        2.03551   0.00000   0.00000  -0.00001  -0.00001   2.03550
   R46        3.89343   0.00004   0.00020  -0.00005   0.00015   3.89358
   R47        2.91585  -0.00006   0.00008  -0.00001   0.00007   2.91592
   R48        2.07295  -0.00001  -0.00005  -0.00001  -0.00005   2.07290
   R49        2.07291   0.00001  -0.00002   0.00001  -0.00001   2.07291
   R50        2.06937  -0.00001  -0.00001   0.00000  -0.00001   2.06936
   R51        2.84258  -0.00004   0.00000  -0.00001  -0.00001   2.84257
   R52        2.07863   0.00000   0.00001   0.00000   0.00001   2.07864
   R53        2.07847   0.00004  -0.00003   0.00003   0.00000   2.07847
   R54        2.61964  -0.00001   0.00007   0.00000   0.00007   2.61971
   R55        2.65246   0.00001  -0.00009   0.00001  -0.00008   2.65239
   R56        2.65130  -0.00001  -0.00006   0.00001  -0.00004   2.65126
   R57        2.03533   0.00000   0.00000   0.00000   0.00000   2.03533
   R58        2.59153   0.00001  -0.00004   0.00002  -0.00001   2.59151
   R59        1.91494   0.00000   0.00001   0.00000   0.00001   1.91495
   R60        2.53516   0.00000   0.00006  -0.00001   0.00005   2.53521
   R61        2.03832   0.00000   0.00000   0.00000   0.00000   2.03832
   R62        3.82136  -0.00002   0.00018   0.00013   0.00031   3.82167
   R63        1.85713  -0.00002  -0.00015   0.00013  -0.00002   1.85712
   R64        2.77280  -0.00023   0.00091  -0.00161  -0.00070   2.77210
   R65        3.55587  -0.00004   0.00052   0.00010   0.00062   3.55648
    A1        1.92167   0.00000   0.00008  -0.00005   0.00003   1.92170
    A2        1.93290   0.00000  -0.00004   0.00000  -0.00003   1.93286
    A3        1.94639  -0.00001  -0.00001  -0.00003  -0.00004   1.94635
    A4        1.88990   0.00000  -0.00002   0.00002  -0.00001   1.88989
    A5        1.88151   0.00001  -0.00006   0.00005  -0.00001   1.88150
    A6        1.88973   0.00001   0.00004   0.00001   0.00005   1.88978
    A7        1.96447  -0.00001  -0.00018   0.00005  -0.00013   1.96434
    A8        1.90732   0.00000   0.00004  -0.00001   0.00003   1.90735
    A9        1.91472   0.00000   0.00006  -0.00002   0.00004   1.91477
   A10        1.88627   0.00000  -0.00004   0.00003  -0.00001   1.88626
   A11        1.92744   0.00001   0.00015  -0.00005   0.00010   1.92754
   A12        1.86038   0.00000  -0.00003   0.00001  -0.00003   1.86035
   A13        2.28751  -0.00003  -0.00014  -0.00003  -0.00016   2.28735
   A14        2.15823   0.00002   0.00017   0.00002   0.00019   2.15842
   A15        1.83402   0.00001  -0.00007   0.00002  -0.00005   1.83398
   A16        1.90876  -0.00001   0.00004  -0.00003   0.00001   1.90877
   A17        2.23679   0.00001  -0.00012   0.00009  -0.00003   2.23675
   A18        2.13727   0.00000   0.00006  -0.00006   0.00000   2.13727
   A19        1.90231   0.00001   0.00004   0.00000   0.00005   1.90235
   A20        2.18812   0.00000  -0.00003   0.00000  -0.00003   2.18809
   A21        2.19257  -0.00001   0.00000  -0.00001  -0.00001   2.19256
   A22        1.91115  -0.00001   0.00001  -0.00003  -0.00001   1.91114
   A23        2.17140   0.00000   0.00012   0.00001   0.00013   2.17153
   A24        2.20061   0.00001  -0.00013   0.00002  -0.00011   2.20050
   A25        1.86831   0.00000  -0.00003   0.00003   0.00000   1.86830
   A26        2.13197   0.00001  -0.00070  -0.00036  -0.00106   2.13091
   A27        2.22653   0.00000   0.00079   0.00037   0.00117   2.22770
   A28        1.93541   0.00000  -0.00011   0.00001  -0.00010   1.93531
   A29        1.93030  -0.00001  -0.00010   0.00003  -0.00007   1.93023
   A30        1.94482   0.00001   0.00002  -0.00002   0.00000   1.94481
   A31        1.88418   0.00001   0.00000   0.00002   0.00002   1.88420
   A32        1.88285  -0.00001   0.00019  -0.00003   0.00016   1.88301
   A33        1.88410   0.00000   0.00001  -0.00001   0.00000   1.88410
   A34        1.97711   0.00003  -0.00001   0.00001  -0.00001   1.97711
   A35        1.91283   0.00001  -0.00026   0.00012  -0.00014   1.91270
   A36        1.91724  -0.00001  -0.00001  -0.00003  -0.00004   1.91720
   A37        1.88598  -0.00003   0.00021  -0.00005   0.00016   1.88614
   A38        1.89935   0.00000   0.00003  -0.00001   0.00003   1.89938
   A39        1.86793   0.00000   0.00004  -0.00005  -0.00001   1.86793
   A40        1.93548   0.00004  -0.00007   0.00001  -0.00006   1.93542
   A41        1.92902  -0.00003   0.00012  -0.00008   0.00004   1.92906
   A42        1.90983  -0.00001   0.00005   0.00000   0.00005   1.90988
   A43        1.88338   0.00000  -0.00007  -0.00002  -0.00009   1.88330
   A44        1.90574  -0.00001   0.00004   0.00009   0.00013   1.90588
   A45        1.89980   0.00001  -0.00008   0.00000  -0.00008   1.89972
   A46        1.98937   0.00006  -0.00020   0.00012  -0.00008   1.98929
   A47        2.16198  -0.00006   0.00002  -0.00005  -0.00003   2.16195
   A48        2.13000  -0.00001   0.00017  -0.00004   0.00013   2.13013
   A49        1.95099   0.00006   0.00046   0.00001   0.00047   1.95147
   A50        1.76847  -0.00008  -0.00091  -0.00033  -0.00124   1.76723
   A51        1.93217   0.00000  -0.00007  -0.00001  -0.00008   1.93209
   A52        1.92376  -0.00001  -0.00005   0.00000  -0.00004   1.92371
   A53        1.94620   0.00001   0.00004   0.00007   0.00011   1.94631
   A54        1.88900   0.00000   0.00004   0.00000   0.00004   1.88904
   A55        1.88675   0.00000   0.00005  -0.00001   0.00004   1.88679
   A56        1.88418   0.00000  -0.00001  -0.00005  -0.00006   1.88412
   A57        1.96975   0.00001   0.00024  -0.00003   0.00021   1.96996
   A58        1.90692   0.00000  -0.00008   0.00002  -0.00005   1.90687
   A59        1.91321   0.00000  -0.00007   0.00002  -0.00005   1.91316
   A60        1.89142  -0.00001  -0.00012  -0.00007  -0.00019   1.89123
   A61        1.92226   0.00000   0.00003   0.00005   0.00008   1.92233
   A62        1.85667   0.00000  -0.00001   0.00000  -0.00001   1.85666
   A63        2.29278   0.00001   0.00017   0.00003   0.00020   2.29298
   A64        2.15766  -0.00001  -0.00013  -0.00007  -0.00020   2.15745
   A65        1.83098   0.00001   0.00000   0.00003   0.00003   1.83101
   A66        1.91389   0.00000   0.00000  -0.00001  -0.00001   1.91388
   A67        2.23824   0.00001  -0.00006   0.00002  -0.00005   2.23819
   A68        2.12978  -0.00001   0.00008   0.00000   0.00008   2.12986
   A69        1.90108  -0.00001   0.00001  -0.00005  -0.00003   1.90105
   A70        2.18796   0.00001   0.00001   0.00002   0.00002   2.18798
   A71        2.19359   0.00001  -0.00003   0.00004   0.00000   2.19359
   A72        1.91355   0.00000   0.00005   0.00005   0.00010   1.91365
   A73        2.16907  -0.00001   0.00004  -0.00005  -0.00001   2.16906
   A74        2.20045   0.00001  -0.00008   0.00000  -0.00009   2.20037
   A75        1.86513   0.00001  -0.00005  -0.00003  -0.00009   1.86504
   A76        2.12592   0.00004   0.00053   0.00043   0.00095   2.12688
   A77        2.27966  -0.00006  -0.00091  -0.00064  -0.00156   2.27810
   A78        1.94349  -0.00002   0.00004  -0.00004  -0.00001   1.94348
   A79        1.94364   0.00001   0.00002   0.00004   0.00006   1.94370
   A80        1.92192  -0.00001  -0.00003   0.00004   0.00001   1.92193
   A81        1.89372   0.00001   0.00002  -0.00001   0.00001   1.89373
   A82        1.87949   0.00002   0.00009   0.00004   0.00013   1.87962
   A83        1.87923  -0.00001  -0.00014  -0.00007  -0.00021   1.87902
   A84        1.95909  -0.00002   0.00004   0.00002   0.00006   1.95915
   A85        1.90921   0.00001  -0.00003  -0.00003  -0.00006   1.90915
   A86        1.90951  -0.00001   0.00006   0.00003   0.00009   1.90960
   A87        1.91354   0.00001  -0.00006  -0.00001  -0.00007   1.91348
   A88        1.91271   0.00001   0.00002   0.00002   0.00004   1.91275
   A89        1.85696   0.00000  -0.00004  -0.00003  -0.00006   1.85689
   A90        2.29589   0.00001  -0.00003   0.00003   0.00000   2.29589
   A91        2.15842  -0.00001   0.00002   0.00002   0.00003   2.15846
   A92        1.82887   0.00000   0.00001  -0.00005  -0.00003   1.82883
   A93        1.91350   0.00000  -0.00002   0.00004   0.00003   1.91353
   A94        2.24612   0.00001  -0.00002  -0.00003  -0.00004   2.24608
   A95        2.12353  -0.00001   0.00003  -0.00002   0.00001   2.12354
   A96        1.90364   0.00000   0.00002   0.00003   0.00004   1.90368
   A97        2.19136   0.00000   0.00004  -0.00003   0.00000   2.19136
   A98        2.18819   0.00000  -0.00005   0.00001  -0.00005   2.18814
   A99        1.91200  -0.00001   0.00000  -0.00001  -0.00001   1.91200
   A100       2.17120   0.00000   0.00001   0.00001   0.00002   2.17123
   A101       2.19998   0.00001  -0.00001  -0.00001  -0.00002   2.19996
   A102       1.86677   0.00001  -0.00001  -0.00002  -0.00003   1.86673
   A103       2.22816   0.00003   0.00034   0.00024   0.00059   2.22875
   A104       2.18824  -0.00004  -0.00032  -0.00022  -0.00054   2.18770
   A105       1.75838  -0.00001   0.00202   0.00049   0.00251   1.76089
   A106       2.02076   0.00007  -0.00001   0.00007   0.00007   2.02083
   A107       2.22317  -0.00006  -0.00136  -0.00026  -0.00161   2.22155
   A108       1.91684  -0.00003  -0.00405  -0.00121  -0.00525   1.91158
   A109       2.90460   0.00008   0.00194   0.00068   0.00261   2.90721
   A110       2.17317  -0.00001   0.00034   0.00067   0.00102   2.17419
   A111       1.72111  -0.00003  -0.00002  -0.00006  -0.00008   1.72103
   A112       1.71234   0.00001  -0.00031  -0.00025  -0.00056   1.71178
   A113       1.69605   0.00003   0.00049  -0.00009   0.00041   1.69646
   A114       1.68960  -0.00001   0.00009   0.00028   0.00038   1.68998
   A115       2.55889   0.00001  -0.00046  -0.00025  -0.00071   2.55818
    D1        3.11880   0.00000   0.00044  -0.00014   0.00030   3.11911
    D2        1.02298   0.00000   0.00058  -0.00020   0.00038   1.02335
    D3       -1.01082   0.00000   0.00056  -0.00019   0.00037  -1.01045
    D4        1.02916  -0.00001   0.00044  -0.00013   0.00031   1.02947
    D5       -1.06667   0.00000   0.00058  -0.00020   0.00038  -1.06628
    D6       -3.10046   0.00000   0.00056  -0.00018   0.00038  -3.10009
    D7       -1.07656   0.00000   0.00042  -0.00013   0.00029  -1.07627
    D8        3.11079   0.00000   0.00056  -0.00019   0.00036   3.11116
    D9        1.07700   0.00000   0.00054  -0.00018   0.00036   1.07735
   D10       -1.64082   0.00002   0.00012   0.00176   0.00188  -1.63894
   D11        1.39824   0.00001  -0.00042   0.00195   0.00153   1.39978
   D12        0.46712   0.00001   0.00004   0.00179   0.00183   0.46895
   D13       -2.77700   0.00000  -0.00050   0.00199   0.00148  -2.77551
   D14        2.49591   0.00002   0.00006   0.00179   0.00185   2.49775
   D15       -0.74821   0.00001  -0.00049   0.00198   0.00150  -0.74671
   D16        3.03563  -0.00001  -0.00045  -0.00010  -0.00055   3.03508
   D17       -0.13490  -0.00002  -0.00101  -0.00033  -0.00134  -0.13623
   D18       -0.01762   0.00000   0.00001  -0.00027  -0.00026  -0.01788
   D19        3.09504  -0.00001  -0.00055  -0.00050  -0.00105   3.09399
   D20       -3.05357   0.00001   0.00039   0.00006   0.00045  -3.05313
   D21        0.10813   0.00001  -0.00039   0.00009  -0.00030   0.10783
   D22        0.00801   0.00000  -0.00004   0.00021   0.00016   0.00818
   D23       -3.11346   0.00000  -0.00082   0.00024  -0.00058  -3.11405
   D24        0.02105   0.00001   0.00003   0.00023   0.00027   0.02132
   D25       -2.79046  -0.00001  -0.00035   0.00003  -0.00031  -2.79077
   D26       -3.09359   0.00001   0.00056   0.00044   0.00100  -3.09258
   D27        0.37809   0.00000   0.00017   0.00024   0.00042   0.37851
   D28        0.00496   0.00001   0.00007  -0.00007   0.00000   0.00495
   D29       -3.13012   0.00000  -0.00003   0.00003   0.00000  -3.13012
   D30        3.12637   0.00001   0.00085  -0.00010   0.00074   3.12712
   D31       -0.00871  -0.00001   0.00075  -0.00001   0.00075  -0.00796
   D32       -0.01574  -0.00001  -0.00006  -0.00010  -0.00016  -0.01590
   D33        2.77232   0.00001  -0.00004  -0.00007  -0.00011   2.77221
   D34        3.11921   0.00000   0.00004  -0.00020  -0.00016   3.11904
   D35       -0.37592   0.00002   0.00006  -0.00017  -0.00011  -0.37604
   D36        1.26477   0.00000  -0.00205  -0.00111  -0.00316   1.26160
   D37        3.09598   0.00001  -0.00133  -0.00104  -0.00236   3.09362
   D38       -0.55177   0.00001  -0.00204  -0.00150  -0.00355  -0.55532
   D39       -1.47514  -0.00002  -0.00226  -0.00124  -0.00350  -1.47864
   D40        0.35607  -0.00001  -0.00154  -0.00117  -0.00270   0.35337
   D41        2.99151  -0.00001  -0.00225  -0.00163  -0.00389   2.98762
   D42       -0.97018   0.00002  -0.00204   0.00069  -0.00135  -0.97153
   D43        1.13743   0.00000  -0.00196   0.00071  -0.00124   1.13618
   D44       -3.09815   0.00001  -0.00206   0.00071  -0.00135  -3.09951
   D45       -3.05991   0.00001  -0.00190   0.00064  -0.00126  -3.06117
   D46       -0.95230   0.00000  -0.00182   0.00066  -0.00116  -0.95346
   D47        1.09531   0.00000  -0.00192   0.00066  -0.00127   1.09404
   D48        1.12748   0.00001  -0.00186   0.00065  -0.00121   1.12627
   D49       -3.04810   0.00000  -0.00178   0.00067  -0.00110  -3.04920
   D50       -1.00050   0.00000  -0.00188   0.00067  -0.00121  -1.00171
   D51       -0.94244   0.00000   0.00002   0.00068   0.00070  -0.94174
   D52        1.14550   0.00000  -0.00003   0.00061   0.00058   1.14608
   D53       -3.04577  -0.00001  -0.00002   0.00056   0.00054  -3.04524
   D54       -3.06517  -0.00001   0.00020   0.00056   0.00076  -3.06441
   D55       -0.97724   0.00000   0.00015   0.00049   0.00064  -0.97659
   D56        1.11467  -0.00002   0.00016   0.00044   0.00060   1.11527
   D57        1.19550   0.00001   0.00002   0.00065   0.00066   1.19616
   D58       -2.99975   0.00001  -0.00003   0.00058   0.00055  -2.99921
   D59       -0.90784   0.00000  -0.00002   0.00053   0.00050  -0.90734
   D60       -1.16009  -0.00002   0.00086  -0.00042   0.00044  -1.15966
   D61        1.91753  -0.00001   0.00059   0.00005   0.00064   1.91817
   D62        3.00804  -0.00001   0.00079  -0.00032   0.00048   3.00852
   D63       -0.19752   0.00000   0.00053   0.00015   0.00068  -0.19684
   D64        0.94567  -0.00001   0.00090  -0.00035   0.00055   0.94622
   D65       -2.25990  -0.00001   0.00063   0.00012   0.00075  -2.25914
   D66        3.05173   0.00000  -0.00027   0.00027   0.00000   3.05172
   D67       -0.02721  -0.00001  -0.00001  -0.00019  -0.00020  -0.02741
   D68       -3.10970  -0.00003  -0.00051  -0.00054  -0.00106  -3.11076
   D69       -0.03707  -0.00002  -0.00081  -0.00003  -0.00085  -0.03792
   D70       -0.52984  -0.00002  -0.00107  -0.00175  -0.00282  -0.53265
   D71        0.38838   0.00000   0.00122   0.00035   0.00157   0.38995
   D72       -1.03594   0.00000   0.00041  -0.00037   0.00003  -1.03591
   D73        1.06955  -0.00001   0.00035  -0.00046  -0.00011   1.06944
   D74        3.09779  -0.00001   0.00025  -0.00043  -0.00018   3.09761
   D75       -3.12535   0.00000   0.00043  -0.00037   0.00006  -3.12529
   D76       -1.01986  -0.00001   0.00038  -0.00046  -0.00008  -1.01994
   D77        1.00838  -0.00001   0.00028  -0.00043  -0.00015   1.00823
   D78        1.06540   0.00000   0.00045  -0.00035   0.00010   1.06549
   D79       -3.11230   0.00000   0.00040  -0.00044  -0.00004  -3.11234
   D80       -1.08406   0.00000   0.00030  -0.00041  -0.00011  -1.08417
   D81        1.54612   0.00001   0.00548   0.00269   0.00817   1.55430
   D82       -1.52138   0.00001   0.00481   0.00275   0.00756  -1.51382
   D83       -0.56819   0.00001   0.00551   0.00273   0.00823  -0.55996
   D84        2.64749   0.00001   0.00484   0.00279   0.00763   2.65511
   D85       -2.59265   0.00001   0.00557   0.00274   0.00831  -2.58434
   D86        0.62304   0.00001   0.00491   0.00280   0.00770   0.63074
   D87       -3.06449   0.00001  -0.00069   0.00041  -0.00028  -3.06477
   D88        0.13114   0.00000  -0.00098   0.00038  -0.00060   0.13054
   D89        0.01327   0.00001  -0.00012   0.00036   0.00024   0.01351
   D90       -3.07428   0.00000  -0.00041   0.00032  -0.00009  -3.07437
   D91        3.07960  -0.00001   0.00060  -0.00036   0.00024   3.07984
   D92       -0.09617   0.00000   0.00011  -0.00015  -0.00005  -0.09621
   D93       -0.00447  -0.00001   0.00007  -0.00031  -0.00024  -0.00471
   D94        3.10294   0.00000  -0.00042  -0.00011  -0.00053   3.10242
   D95       -0.01739   0.00000   0.00013  -0.00028  -0.00015  -0.01754
   D96        2.97189  -0.00004  -0.00263  -0.00183  -0.00447   2.96742
   D97        3.07414   0.00000   0.00040  -0.00024   0.00015   3.07429
   D98       -0.21977  -0.00003  -0.00236  -0.00180  -0.00417  -0.22394
   D99       -0.00632   0.00001   0.00001   0.00015   0.00016  -0.00616
   D100       3.11952   0.00000   0.00016   0.00019   0.00035   3.11987
   D101      -3.11360   0.00000   0.00050  -0.00006   0.00045  -3.11315
   D102       0.01225  -0.00001   0.00065  -0.00001   0.00063   0.01288
   D103       0.01434   0.00000  -0.00009   0.00008  -0.00001   0.01433
   D104      -2.95656   0.00002   0.00282   0.00168   0.00450  -2.95206
   D105      -3.11115   0.00000  -0.00024   0.00003  -0.00020  -3.11135
   D106       0.20113   0.00003   0.00267   0.00164   0.00431   0.20544
   D107      -0.96629   0.00000  -0.00003  -0.00133  -0.00135  -0.96764
   D108      -2.81022   0.00003  -0.00048  -0.00141  -0.00189  -2.81211
   D109       0.86184   0.00001  -0.00024  -0.00122  -0.00146   0.86038
   D110       1.98283  -0.00003  -0.00338  -0.00320  -0.00658   1.97626
   D111       0.13890  -0.00001  -0.00384  -0.00327  -0.00711   0.13179
   D112      -2.47222  -0.00003  -0.00360  -0.00309  -0.00669  -2.47891
   D113      -1.05396   0.00000  -0.00031  -0.00026  -0.00057  -1.05453
   D114       3.10111   0.00000  -0.00024  -0.00024  -0.00048   3.10063
   D115       1.07331   0.00000  -0.00021  -0.00021  -0.00042   1.07289
   D116       1.06227   0.00000  -0.00025  -0.00028  -0.00053   1.06175
   D117      -1.06584   0.00000  -0.00018  -0.00026  -0.00044  -1.06628
   D118      -3.09364   0.00000  -0.00016  -0.00022  -0.00038  -3.09402
   D119      -3.13754   0.00000  -0.00043  -0.00031  -0.00074  -3.13828
   D120       1.01752  -0.00001  -0.00036  -0.00029  -0.00065   1.01687
   D121      -1.01028  -0.00001  -0.00034  -0.00026  -0.00059  -1.01087
   D122      -0.01270   0.00000  -0.00406  -0.00232  -0.00638  -0.01908
   D123       3.12518   0.00000  -0.00337  -0.00190  -0.00526   3.11991
   D124       2.11295   0.00000  -0.00411  -0.00236  -0.00647   2.10648
   D125      -1.03236   0.00000  -0.00342  -0.00193  -0.00535  -1.03771
   D126      -2.13814   0.00001  -0.00418  -0.00238  -0.00656  -2.14470
   D127       0.99973   0.00001  -0.00348  -0.00196  -0.00544   0.99429
   D128       3.13841   0.00000   0.00093  -0.00026   0.00067   3.13908
   D129       0.00493   0.00001   0.00059   0.00030   0.00089   0.00582
   D130       0.00002   0.00000   0.00033  -0.00063  -0.00029  -0.00027
   D131      -3.13347   0.00001   0.00000  -0.00006  -0.00007  -3.13353
   D132      -3.13929   0.00000  -0.00077   0.00013  -0.00064  -3.13993
   D133      -0.00011   0.00000  -0.00062   0.00005  -0.00057  -0.00068
   D134      -0.00058  -0.00001  -0.00024   0.00046   0.00022  -0.00035
   D135       3.13861   0.00000  -0.00008   0.00038   0.00030   3.13890
   D136       0.00055   0.00000  -0.00031   0.00057   0.00025   0.00081
   D137       3.13739   0.00001   0.00185   0.00112   0.00296   3.14036
   D138       3.13471  -0.00001   0.00000   0.00005   0.00005   3.13476
   D139      -0.01164   0.00001   0.00215   0.00060   0.00276  -0.00888
   D140       0.00095   0.00001   0.00005  -0.00013  -0.00007   0.00088
   D141       3.13999   0.00001  -0.00052  -0.00002  -0.00053   3.13946
   D142      -3.13824   0.00000  -0.00010  -0.00004  -0.00015  -3.13838
   D143       0.00080   0.00001  -0.00067   0.00007  -0.00060   0.00020
   D144      -0.00092   0.00000   0.00016  -0.00026  -0.00011  -0.00102
   D145      -3.13790  -0.00002  -0.00194  -0.00080  -0.00274  -3.14063
   D146      -3.13990  -0.00001   0.00074  -0.00038   0.00036  -3.13954
   D147       0.00630  -0.00002  -0.00136  -0.00091  -0.00227   0.00403
   D148      -1.25409  -0.00001   0.00039   0.00134   0.00173  -1.25237
   D149       0.95603  -0.00003   0.00088   0.00200   0.00288   0.95892
   D150       2.94724   0.00001   0.00154   0.00222   0.00376   2.95100
   D151       1.88193   0.00000   0.00293   0.00198   0.00491   1.88683
   D152      -2.19113  -0.00001   0.00342   0.00264   0.00606  -2.18507
   D153      -0.19993   0.00003   0.00408   0.00286   0.00694  -0.19299
   D154      -0.39804   0.00003  -0.00019  -0.00032  -0.00051  -0.39855
   D155       2.06408   0.00000  -0.00012  -0.00013  -0.00023   2.06384
   D156       0.90662   0.00003   0.00306   0.00257   0.00563   0.91225
   D157      -1.44254  -0.00002   0.00191   0.00209   0.00400  -1.43854
   D158      -0.60468  -0.00003  -0.00320  -0.00027  -0.00347  -0.60816
   D159      -2.81075  -0.00002  -0.00350  -0.00099  -0.00449  -2.81524
   D160       1.47946  -0.00007  -0.00427  -0.00110  -0.00537   1.47409
   D161       1.64717  -0.00002  -0.00132   0.00038  -0.00094   1.64623
   D162      -0.55890  -0.00001  -0.00162  -0.00033  -0.00196  -0.56085
   D163      -2.55187  -0.00006  -0.00239  -0.00045  -0.00284  -2.55471
         Item               Value     Threshold  Converged?
 Maximum Force            0.000229     0.000450     YES
 RMS     Force            0.000026     0.000300     YES
 Maximum Displacement     0.019535     0.001800     NO 
 RMS     Displacement     0.004159     0.001200     NO 
 Predicted change in Energy=-1.451457D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.753077   -2.934000    3.044851
      2          6           0       -2.327132   -3.748807    1.790034
      3          6           0       -1.141147   -3.148259    1.087973
      4          6           0       -1.065253   -2.263308    0.025225
      5          7           0        0.186507   -3.325611    1.511390
      6          6           0        1.010431   -2.560547    0.728194
      7          7           0        0.275308   -1.892408   -0.177614
      8          6           0       -4.372709   -0.072880    1.122919
      9          6           0       -5.062309    0.866281    0.108190
     10          6           0       -5.130977    0.274978   -1.327975
     11          6           0       -3.756435   -0.139936   -1.807162
     12          8           0       -2.897989    0.897435   -1.986745
     13          8           0       -3.398917   -1.338031   -1.962161
     14          6           0       -1.594062    3.962530    2.844715
     15          6           0       -1.479427    4.299232    1.331573
     16          6           0       -0.508057    3.409077    0.606720
     17          6           0       -0.681011    2.189666   -0.027031
     18          7           0        0.868987    3.668322    0.521488
     19          6           0        1.477478    2.629113   -0.135635
     20          7           0        0.559955    1.708462   -0.471469
     21          6           0        5.759960    0.228237    2.234553
     22          6           0        6.112657   -0.177846    0.788291
     23          6           0        4.893565   -0.286709   -0.086150
     24          6           0        3.546464   -0.108082    0.188101
     25          7           0        4.940877   -0.616099   -1.449714
     26          6           0        3.664905   -0.629260   -1.952082
     27          7           0        2.795511   -0.322763   -0.977382
     28          1           0       -3.632683   -3.392921    3.511491
     29          1           0       -3.006989   -1.905513    2.771265
     30          1           0       -1.952563   -2.902941    3.795662
     31          1           0       -3.160892   -3.782509    1.080466
     32          1           0       -2.117129   -4.788793    2.077120
     33          1           0       -1.867394   -1.903189   -0.601662
     34          1           0        0.485698   -3.935219    2.262595
     35          1           0        2.081795   -2.517792    0.831750
     36          1           0       -4.862913   -1.055226    1.142900
     37          1           0       -4.420742    0.350098    2.135168
     38          1           0       -3.315584   -0.228598    0.871105
     39          1           0       -6.087905    1.076609    0.439278
     40          1           0       -4.533091    1.827618    0.070648
     41          1           0       -5.775667   -0.609384   -1.348520
     42          1           0       -5.539792    1.027342   -2.013036
     43          1           0       -1.924207    2.926832    2.987356
     44          1           0       -2.323502    4.624453    3.325988
     45          1           0       -0.632521    4.087925    3.358982
     46          1           0       -2.463541    4.191080    0.861701
     47          1           0       -1.191479    5.352744    1.208801
     48          1           0       -1.601386    1.665990   -0.225685
     49          1           0        1.330333    4.502974    0.861802
     50          1           0        2.531244    2.583411   -0.354078
     51          1           0        5.261644    1.204974    2.264916
     52          1           0        5.104042   -0.512089    2.708847
     53          1           0        6.670712    0.300334    2.838280
     54          1           0        6.646894   -1.139307    0.798983
     55          1           0        6.808407    0.559111    0.361016
     56          1           0        3.079050    0.160690    1.120477
     57          1           0        5.782117   -0.811040   -1.979986
     58          1           0        3.416073   -0.851302   -2.977861
     59          8           0       -0.662935   -0.169392   -2.391750
     60          1           0       -0.992834   -1.045164   -2.691712
     61          1           0       -1.924093    0.563669   -2.236868
     62         29           0        0.788083   -0.207626   -1.193816
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1708634      0.0990271      0.0836480
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.0356054536 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20468 LenP2D=   77540.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.52D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000517   -0.000040    0.000074 Ang=   0.06 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96881600     A.U. after   16 cycles
            NFock= 16  Conv=0.33D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20468 LenP2D=   77540.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000445    0.000012366   -0.000010969
      3        6           0.000073469   -0.000067992    0.000006197
      4        6          -0.000022427    0.000022395    0.000007577
      5        7          -0.000103846    0.000019137    0.000030377
      6        6           0.000082444   -0.000011814   -0.000095962
      7        7          -0.000051895    0.000037715    0.000092487
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000019646   -0.000059780    0.000107940
     10        6          -0.000016735   -0.000015548   -0.000054787
     11        6           0.000163826    0.000137785   -0.000110266
     12        8           0.000105463   -0.000247531    0.000088825
     13        8          -0.000015909    0.000095563    0.000033566
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000006935    0.000000475    0.000059622
     16        6          -0.000057405   -0.000027026   -0.000021955
     17        6          -0.000017850    0.000041076    0.000055847
     18        7           0.000042255    0.000043589   -0.000003927
     19        6           0.000020505   -0.000081347    0.000051980
     20        7          -0.000010455    0.000066100   -0.000070413
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000047675   -0.000018491    0.000040542
     23        6          -0.000041666   -0.000025749    0.000091879
     24        6           0.000043510    0.000017800   -0.000009158
     25        7           0.000030195   -0.000004784   -0.000032446
     26        6          -0.000035727    0.000057540   -0.000040962
     27        7          -0.000014106   -0.000101447    0.000064694
     28        1           0.000004935   -0.000001412   -0.000013479
     29        1           0.000006189    0.000004450   -0.000002525
     30        1           0.000004851   -0.000003697   -0.000004735
     31        1           0.000002291   -0.000005305    0.000001414
     32        1           0.000009357   -0.000001081    0.000018907
     33        1           0.000003130    0.000001762   -0.000015595
     34        1           0.000009577   -0.000014790   -0.000011820
     35        1          -0.000005141    0.000012712    0.000022180
     36        1           0.000035258   -0.000004947   -0.000011961
     37        1          -0.000007181   -0.000013118   -0.000016671
     38        1          -0.000000139   -0.000003627    0.000014398
     39        1          -0.000005927    0.000011693   -0.000036534
     40        1           0.000014885    0.000030790   -0.000012021
     41        1          -0.000014863   -0.000009905    0.000012297
     42        1           0.000017475   -0.000005190    0.000025591
     43        1          -0.000000349    0.000016824    0.000003069
     44        1           0.000009318    0.000005545   -0.000003222
     45        1          -0.000010805   -0.000004880    0.000007492
     46        1           0.000001476   -0.000022268    0.000003631
     47        1          -0.000004654    0.000012137   -0.000014261
     48        1          -0.000005978   -0.000001672   -0.000031205
     49        1           0.000001540   -0.000008040    0.000017988
     50        1           0.000001611    0.000019357   -0.000017125
     51        1          -0.000002601   -0.000000101   -0.000019058
     52        1          -0.000011556   -0.000012309    0.000006691
     53        1           0.000004060   -0.000012474   -0.000006585
     54        1           0.000011137    0.000005927   -0.000001639
     55        1           0.000018874    0.000039816   -0.000000784
     56        1          -0.000003584    0.000020859   -0.000000425
     57        1           0.000002236    0.000008472   -0.000000538
     58        1          -0.000000167   -0.000031288    0.000011896
     59        8          -0.000177010    0.000095105    0.000109730
     60        1           0.000033962    0.000079473   -0.000055958
     61        1          -0.000072773   -0.000191253   -0.000036369
     62       29           0.000014034    0.000090607   -0.000114335
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000247531 RMS     0.000048702

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000247704 RMS     0.000029610
 Search for a local minimum.
 Step number  36 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29   30
                                                     31   32   33   34   35
                                                     36
 DE= -2.36D-06 DEPred=-1.45D-06 R= 1.63D+00
 TightC=F SS=  1.41D+00  RLast= 3.93D-02 DXNew= 2.7192D+00 1.1785D-01
 Trust test= 1.63D+00 RLast= 3.93D-02 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00077   0.00194   0.00247   0.00273   0.00304
     Eigenvalues ---    0.00318   0.00350   0.00430   0.00476   0.00721
     Eigenvalues ---    0.01035   0.01133   0.01249   0.01636   0.01673
     Eigenvalues ---    0.01729   0.01794   0.01908   0.01998   0.02174
     Eigenvalues ---    0.02260   0.02292   0.02323   0.02350   0.02408
     Eigenvalues ---    0.02440   0.02472   0.02531   0.02582   0.02681
     Eigenvalues ---    0.02720   0.02783   0.02841   0.03499   0.03573
     Eigenvalues ---    0.03728   0.03915   0.04011   0.04180   0.04229
     Eigenvalues ---    0.04318   0.04520   0.04671   0.04906   0.05173
     Eigenvalues ---    0.05378   0.05415   0.05455   0.05476   0.05480
     Eigenvalues ---    0.05487   0.05544   0.05566   0.05588   0.05592
     Eigenvalues ---    0.05611   0.06279   0.07968   0.08636   0.08884
     Eigenvalues ---    0.09129   0.09444   0.09501   0.09630   0.10390
     Eigenvalues ---    0.10932   0.12122   0.12388   0.12633   0.12871
     Eigenvalues ---    0.12914   0.13067   0.13316   0.14320   0.14864
     Eigenvalues ---    0.15290   0.15777   0.15912   0.15977   0.15984
     Eigenvalues ---    0.15987   0.15994   0.15998   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16003   0.16004   0.16016   0.16019
     Eigenvalues ---    0.16033   0.16037   0.16070   0.16114   0.16177
     Eigenvalues ---    0.16382   0.16528   0.17424   0.18579   0.19924
     Eigenvalues ---    0.21320   0.21908   0.22290   0.22456   0.22702
     Eigenvalues ---    0.22901   0.22945   0.22987   0.23250   0.23759
     Eigenvalues ---    0.24423   0.24716   0.24992   0.25298   0.25405
     Eigenvalues ---    0.27997   0.28686   0.29220   0.29561   0.29951
     Eigenvalues ---    0.31117   0.31685   0.32210   0.33298   0.33949
     Eigenvalues ---    0.35411   0.37043   0.37148   0.37197   0.37211
     Eigenvalues ---    0.37219   0.37227   0.37229   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37231
     Eigenvalues ---    0.37232   0.37232   0.37233   0.37236   0.37240
     Eigenvalues ---    0.37256   0.37269   0.37276   0.37310   0.37338
     Eigenvalues ---    0.37460   0.37619   0.37728   0.41737   0.43176
     Eigenvalues ---    0.43714   0.43862   0.46947   0.47079   0.47255
     Eigenvalues ---    0.47688   0.47694   0.47702   0.50450   0.50834
     Eigenvalues ---    0.51180   0.57057   0.58324   0.58628   0.59784
     Eigenvalues ---    0.59849   0.60012   0.73567   0.791831000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-5.73496323D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    2.14831   -0.68753   -1.19113    0.55412    0.17623
 Iteration  1 RMS(Cart)=  0.00514349 RMS(Int)=  0.00001496
 Iteration  2 RMS(Cart)=  0.00001831 RMS(Int)=  0.00000355
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000355
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041   0.00003   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069  -0.00001   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175  -0.00002   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799   0.00004   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808  -0.00003   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00000   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345  -0.00002   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351   0.00003   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787   0.00006   0.00000   0.00000   0.00000   3.83787
   X21       10.66071  -0.00002   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708   0.00002   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703   0.00006   0.00000   0.00000   0.00000   4.16703
    R1        2.93967   0.00001   0.00009   0.00002   0.00010   2.93977
    R2        2.07187  -0.00001  -0.00001  -0.00001  -0.00002   2.07186
    R3        2.06759   0.00000   0.00000  -0.00001  -0.00001   2.06759
    R4        2.07483   0.00000   0.00000  -0.00001  -0.00001   2.07482
    R5        2.84095   0.00000   0.00007   0.00001   0.00008   2.84103
    R6        2.06990   0.00000   0.00002   0.00000   0.00001   2.06991
    R7        2.07706   0.00001  -0.00001   0.00001   0.00000   2.07705
    R8        2.61734   0.00001   0.00008  -0.00002   0.00007   2.61741
    R9        2.65465  -0.00005  -0.00009   0.00000  -0.00009   2.65456
   R10        2.65627   0.00000  -0.00006   0.00001  -0.00004   2.65623
   R11        2.04064   0.00001  -0.00006   0.00001  -0.00005   2.04059
   R12        2.58939   0.00005  -0.00009   0.00007  -0.00002   2.58937
   R13        1.91362   0.00000   0.00001   0.00000   0.00001   1.91363
   R14        2.54047  -0.00001   0.00005  -0.00002   0.00003   2.54050
   R15        2.03562   0.00000  -0.00001   0.00000  -0.00001   2.03561
   R16        3.84228   0.00002  -0.00116   0.00021  -0.00094   3.84134
   R17        2.91976  -0.00002  -0.00008  -0.00003  -0.00011   2.91965
   R18        2.07500  -0.00002  -0.00007   0.00001  -0.00006   2.07494
   R19        2.07514  -0.00002  -0.00002  -0.00001  -0.00003   2.07512
   R20        2.07455   0.00000  -0.00016   0.00005  -0.00011   2.07444
   R21        2.93786   0.00003   0.00005  -0.00003   0.00002   2.93787
   R22        2.07500   0.00000   0.00001   0.00000   0.00001   2.07501
   R23        2.07496   0.00004   0.00004   0.00002   0.00007   2.07502
   R24        2.86039  -0.00001   0.00003  -0.00003   0.00000   2.86038
   R25        2.06849   0.00002  -0.00003   0.00002  -0.00001   2.06848
   R26        2.07224  -0.00003  -0.00003  -0.00001  -0.00003   2.07221
   R27        2.56705  -0.00022  -0.00003  -0.00010  -0.00013   2.56692
   R28        2.38081  -0.00011   0.00008  -0.00010  -0.00003   2.38079
   R29        2.00207  -0.00020   0.00026   0.00011   0.00037   2.00244
   R30        4.78338  -0.00004   0.01177   0.00476   0.01652   4.79990
   R31        2.93736  -0.00005  -0.00004  -0.00002  -0.00006   2.93729
   R32        2.07183  -0.00001  -0.00005   0.00001  -0.00004   2.07178
   R33        2.07168   0.00000  -0.00004   0.00001  -0.00003   2.07165
   R34        2.07419  -0.00001  -0.00003   0.00003  -0.00001   2.07418
   R35        2.84173  -0.00003  -0.00014  -0.00005  -0.00019   2.84154
   R36        2.07092   0.00000  -0.00002  -0.00001  -0.00004   2.07088
   R37        2.07687   0.00001   0.00004   0.00001   0.00004   2.07692
   R38        2.61747  -0.00003  -0.00003  -0.00002  -0.00005   2.61742
   R39        2.65284   0.00005   0.00012   0.00002   0.00013   2.65298
   R40        2.65174   0.00002   0.00013   0.00005   0.00018   2.65192
   R41        2.03599   0.00001   0.00003   0.00007   0.00010   2.03609
   R42        2.59246   0.00002  -0.00008  -0.00001  -0.00010   2.59236
   R43        1.91348   0.00000   0.00000  -0.00001  -0.00001   1.91347
   R44        2.53690  -0.00001   0.00008  -0.00001   0.00007   2.53697
   R45        2.03550   0.00000   0.00000  -0.00001  -0.00001   2.03548
   R46        3.89358   0.00003   0.00046  -0.00027   0.00019   3.89377
   R47        2.91592  -0.00009  -0.00008  -0.00002  -0.00011   2.91582
   R48        2.07290   0.00000  -0.00007   0.00002  -0.00005   2.07285
   R49        2.07291   0.00002   0.00002   0.00001   0.00003   2.07293
   R50        2.06936   0.00000  -0.00002   0.00001  -0.00001   2.06935
   R51        2.84257  -0.00004  -0.00009  -0.00001  -0.00010   2.84246
   R52        2.07864   0.00000   0.00000   0.00001   0.00000   2.07864
   R53        2.07847   0.00004   0.00007  -0.00001   0.00006   2.07853
   R54        2.61971  -0.00003   0.00005  -0.00004   0.00001   2.61972
   R55        2.65239   0.00003  -0.00006   0.00004  -0.00002   2.65237
   R56        2.65126   0.00001  -0.00006   0.00003  -0.00004   2.65122
   R57        2.03533   0.00001   0.00001   0.00001   0.00002   2.03536
   R58        2.59151   0.00001  -0.00001   0.00001   0.00000   2.59151
   R59        1.91495   0.00000   0.00001   0.00000   0.00001   1.91496
   R60        2.53521  -0.00001   0.00007  -0.00002   0.00004   2.53525
   R61        2.03832   0.00000   0.00000   0.00000   0.00000   2.03832
   R62        3.82167  -0.00002   0.00004   0.00027   0.00031   3.82199
   R63        1.85712  -0.00008  -0.00010  -0.00020  -0.00030   1.85681
   R64        2.77210  -0.00025  -0.00197  -0.00123  -0.00320   2.76890
   R65        3.55648  -0.00006   0.00031   0.00016   0.00047   3.55695
    A1        1.92170  -0.00001   0.00005  -0.00007  -0.00002   1.92168
    A2        1.93286   0.00000  -0.00005   0.00001  -0.00004   1.93283
    A3        1.94635  -0.00001  -0.00012   0.00000  -0.00012   1.94623
    A4        1.88989   0.00001   0.00002   0.00001   0.00003   1.88992
    A5        1.88150   0.00001   0.00004   0.00005   0.00009   1.88159
    A6        1.88978   0.00000   0.00007  -0.00001   0.00006   1.88984
    A7        1.96434   0.00000  -0.00020   0.00017  -0.00002   1.96432
    A8        1.90735  -0.00001   0.00006  -0.00005   0.00001   1.90736
    A9        1.91477   0.00000  -0.00002  -0.00004  -0.00006   1.91471
   A10        1.88626   0.00000   0.00005   0.00002   0.00007   1.88633
   A11        1.92754   0.00000   0.00015  -0.00011   0.00004   1.92757
   A12        1.86035   0.00000  -0.00004   0.00001  -0.00003   1.86032
   A13        2.28735  -0.00002  -0.00026   0.00003  -0.00023   2.28712
   A14        2.15842   0.00001   0.00025  -0.00004   0.00021   2.15863
   A15        1.83398   0.00001  -0.00005   0.00003  -0.00002   1.83396
   A16        1.90877  -0.00001  -0.00002  -0.00002  -0.00004   1.90873
   A17        2.23675   0.00002   0.00001   0.00009   0.00009   2.23685
   A18        2.13727  -0.00001  -0.00002  -0.00008  -0.00009   2.13718
   A19        1.90235   0.00001   0.00009   0.00000   0.00009   1.90244
   A20        2.18809   0.00001  -0.00001   0.00000  -0.00001   2.18808
   A21        2.19256  -0.00001  -0.00007  -0.00001  -0.00008   2.19248
   A22        1.91114  -0.00002  -0.00006  -0.00004  -0.00009   1.91104
   A23        2.17153   0.00000   0.00013  -0.00004   0.00009   2.17162
   A24        2.20050   0.00002  -0.00007   0.00007   0.00001   2.20050
   A25        1.86830   0.00001   0.00002   0.00005   0.00007   1.86837
   A26        2.13091   0.00003  -0.00061  -0.00040  -0.00100   2.12991
   A27        2.22770  -0.00004   0.00118   0.00020   0.00138   2.22908
   A28        1.93531   0.00002  -0.00010   0.00008  -0.00002   1.93529
   A29        1.93023  -0.00001  -0.00005   0.00003  -0.00003   1.93020
   A30        1.94481   0.00002   0.00002  -0.00002   0.00000   1.94481
   A31        1.88420   0.00000   0.00007  -0.00001   0.00006   1.88426
   A32        1.88301  -0.00002   0.00007  -0.00005   0.00002   1.88303
   A33        1.88410  -0.00001  -0.00001  -0.00003  -0.00004   1.88406
   A34        1.97711   0.00002   0.00010  -0.00002   0.00007   1.97718
   A35        1.91270   0.00002  -0.00008   0.00017   0.00009   1.91279
   A36        1.91720  -0.00001   0.00002  -0.00001   0.00001   1.91721
   A37        1.88614  -0.00004  -0.00001  -0.00011  -0.00012   1.88602
   A38        1.89938   0.00000   0.00005   0.00002   0.00008   1.89946
   A39        1.86793   0.00000  -0.00010  -0.00005  -0.00015   1.86778
   A40        1.93542   0.00005   0.00006   0.00000   0.00006   1.93548
   A41        1.92906  -0.00004   0.00001  -0.00010  -0.00010   1.92896
   A42        1.90988   0.00000  -0.00003   0.00003   0.00001   1.90989
   A43        1.88330   0.00000  -0.00006   0.00000  -0.00005   1.88324
   A44        1.90588  -0.00002   0.00009   0.00004   0.00013   1.90600
   A45        1.89972   0.00001  -0.00007   0.00003  -0.00005   1.89967
   A46        1.98929   0.00007   0.00012   0.00008   0.00020   1.98950
   A47        2.16195  -0.00006  -0.00025   0.00007  -0.00019   2.16175
   A48        2.13013  -0.00002   0.00011  -0.00014  -0.00002   2.13010
   A49        1.95147   0.00009   0.00045   0.00000   0.00046   1.95193
   A50        1.76723  -0.00007  -0.00136  -0.00030  -0.00167   1.76556
   A51        1.93209   0.00001  -0.00005   0.00004  -0.00002   1.93208
   A52        1.92371  -0.00001  -0.00009   0.00000  -0.00009   1.92363
   A53        1.94631   0.00002   0.00017   0.00006   0.00023   1.94654
   A54        1.88904   0.00000   0.00003  -0.00001   0.00002   1.88906
   A55        1.88679  -0.00001   0.00004  -0.00003   0.00001   1.88680
   A56        1.88412  -0.00001  -0.00010  -0.00007  -0.00016   1.88395
   A57        1.96996  -0.00001   0.00027  -0.00024   0.00004   1.97000
   A58        1.90687   0.00000  -0.00014   0.00008  -0.00006   1.90681
   A59        1.91316   0.00001   0.00002   0.00008   0.00010   1.91325
   A60        1.89123   0.00000  -0.00026  -0.00005  -0.00031   1.89093
   A61        1.92233   0.00000   0.00011   0.00011   0.00022   1.92255
   A62        1.85666   0.00000  -0.00003   0.00003   0.00000   1.85666
   A63        2.29298   0.00000   0.00016  -0.00003   0.00014   2.29312
   A64        2.15745  -0.00001  -0.00016  -0.00010  -0.00027   2.15719
   A65        1.83101   0.00001   0.00004   0.00007   0.00010   1.83111
   A66        1.91388  -0.00001   0.00000  -0.00008  -0.00008   1.91380
   A67        2.23819   0.00001   0.00001   0.00003   0.00004   2.23823
   A68        2.12986  -0.00001   0.00000   0.00004   0.00004   2.12990
   A69        1.90105  -0.00001  -0.00005  -0.00003  -0.00008   1.90097
   A70        2.18798   0.00001   0.00003   0.00002   0.00006   2.18804
   A71        2.19359   0.00001   0.00001   0.00001   0.00002   2.19361
   A72        1.91365  -0.00001   0.00009  -0.00001   0.00009   1.91374
   A73        2.16906  -0.00001  -0.00005  -0.00003  -0.00009   2.16897
   A74        2.20037   0.00002  -0.00004   0.00005   0.00000   2.20037
   A75        1.86504   0.00002  -0.00008   0.00005  -0.00003   1.86501
   A76        2.12688   0.00003   0.00086   0.00034   0.00120   2.12808
   A77        2.27810  -0.00005  -0.00163  -0.00067  -0.00232   2.27578
   A78        1.94348  -0.00002  -0.00009   0.00001  -0.00009   1.94339
   A79        1.94370   0.00000   0.00009  -0.00002   0.00007   1.94377
   A80        1.92193  -0.00001  -0.00004   0.00002  -0.00002   1.92191
   A81        1.89373   0.00001   0.00004  -0.00001   0.00003   1.89375
   A82        1.87962   0.00002   0.00023   0.00000   0.00023   1.87985
   A83        1.87902   0.00001  -0.00023   0.00001  -0.00022   1.87880
   A84        1.95915  -0.00004  -0.00002  -0.00005  -0.00008   1.95907
   A85        1.90915   0.00001   0.00002   0.00002   0.00004   1.90919
   A86        1.90960  -0.00001  -0.00003   0.00000  -0.00003   1.90958
   A87        1.91348   0.00002   0.00002   0.00006   0.00008   1.91356
   A88        1.91275   0.00002   0.00009  -0.00004   0.00005   1.91279
   A89        1.85689   0.00000  -0.00008   0.00001  -0.00007   1.85682
   A90        2.29589   0.00001   0.00003  -0.00004  -0.00001   2.29588
   A91        2.15846  -0.00002  -0.00003   0.00003   0.00000   2.15845
   A92        1.82883   0.00001   0.00000   0.00001   0.00001   1.82885
   A93        1.91353  -0.00001   0.00000   0.00000  -0.00001   1.91353
   A94        2.24608   0.00001   0.00001  -0.00002  -0.00001   2.24607
   A95        2.12354   0.00000  -0.00001   0.00003   0.00001   2.12356
   A96        1.90368  -0.00001   0.00002  -0.00002   0.00000   1.90369
   A97        2.19136   0.00000   0.00002  -0.00001   0.00001   2.19137
   A98        2.18814   0.00001  -0.00004   0.00003  -0.00001   2.18813
   A99        1.91200  -0.00001  -0.00002   0.00000  -0.00002   1.91198
   A100       2.17123   0.00000   0.00001  -0.00001   0.00000   2.17123
   A101       2.19996   0.00001   0.00001   0.00001   0.00002   2.19998
   A102       1.86673   0.00002   0.00000   0.00001   0.00001   1.86675
   A103       2.22875   0.00003   0.00064   0.00023   0.00086   2.22961
   A104       2.18770  -0.00005  -0.00063  -0.00024  -0.00087   2.18683
   A105       1.76089  -0.00001   0.00156   0.00087   0.00243   1.76332
   A106       2.02083   0.00004   0.00095  -0.00046   0.00050   2.02133
   A107       2.22155  -0.00003  -0.00154  -0.00016  -0.00171   2.21985
   A108       1.91158  -0.00003  -0.00382  -0.00184  -0.00565   1.90593
   A109       2.90721   0.00005   0.00207   0.00098   0.00304   2.91025
   A110       2.17419  -0.00002   0.00083   0.00055   0.00139   2.17558
   A111       1.72103  -0.00002  -0.00058   0.00006  -0.00052   1.72051
   A112       1.71178   0.00000  -0.00058  -0.00014  -0.00073   1.71106
   A113       1.69646   0.00001   0.00083  -0.00035   0.00048   1.69693
   A114       1.68998   0.00001   0.00037   0.00047   0.00085   1.69082
   A115       2.55818   0.00001  -0.00046  -0.00035  -0.00081   2.55736
    D1        3.11911   0.00000  -0.00003  -0.00019  -0.00022   3.11889
    D2        1.02335   0.00000  -0.00001  -0.00029  -0.00030   1.02306
    D3       -1.01045   0.00000   0.00002  -0.00025  -0.00023  -1.01068
    D4        1.02947  -0.00001  -0.00005  -0.00017  -0.00023   1.02925
    D5       -1.06628   0.00000  -0.00003  -0.00027  -0.00030  -1.06659
    D6       -3.10009   0.00000  -0.00001  -0.00023  -0.00024  -3.10033
    D7       -1.07627   0.00000  -0.00003  -0.00017  -0.00020  -1.07647
    D8        3.11116   0.00000  -0.00001  -0.00027  -0.00028   3.11088
    D9        1.07735   0.00000   0.00002  -0.00023  -0.00021   1.07714
   D10       -1.63894   0.00002   0.00371   0.00127   0.00497  -1.63397
   D11        1.39978   0.00001   0.00288   0.00143   0.00430   1.40408
   D12        0.46895   0.00001   0.00370   0.00132   0.00502   0.47397
   D13       -2.77551   0.00000   0.00287   0.00148   0.00435  -2.77117
   D14        2.49775   0.00002   0.00376   0.00128   0.00504   2.50279
   D15       -0.74671   0.00001   0.00293   0.00144   0.00437  -0.74234
   D16        3.03508   0.00000  -0.00091   0.00053  -0.00037   3.03470
   D17       -0.13623  -0.00001  -0.00203   0.00009  -0.00193  -0.13817
   D18       -0.01788   0.00000  -0.00021   0.00040   0.00019  -0.01770
   D19        3.09399   0.00000  -0.00133  -0.00004  -0.00137   3.09262
   D20       -3.05313   0.00000   0.00081  -0.00045   0.00036  -3.05277
   D21        0.10783   0.00001  -0.00003   0.00017   0.00014   0.10797
   D22        0.00818  -0.00001   0.00015  -0.00032  -0.00018   0.00800
   D23       -3.11405   0.00000  -0.00069   0.00030  -0.00040  -3.11444
   D24        0.02132   0.00000   0.00020  -0.00033  -0.00013   0.02119
   D25       -2.79077   0.00000  -0.00175   0.00005  -0.00170  -2.79248
   D26       -3.09258   0.00000   0.00124   0.00008   0.00132  -3.09126
   D27        0.37851   0.00000  -0.00071   0.00045  -0.00026   0.37826
   D28        0.00495   0.00001  -0.00003   0.00013   0.00011   0.00506
   D29       -3.13012   0.00000  -0.00018   0.00030   0.00013  -3.12999
   D30        3.12712   0.00000   0.00082  -0.00049   0.00032   3.12744
   D31       -0.00796  -0.00001   0.00066  -0.00032   0.00035  -0.00761
   D32       -0.01590  -0.00001  -0.00010   0.00011   0.00001  -0.01588
   D33        2.77221   0.00001   0.00152  -0.00044   0.00109   2.77330
   D34        3.11904   0.00000   0.00005  -0.00006  -0.00001   3.11903
   D35       -0.37604   0.00002   0.00167  -0.00061   0.00107  -0.37497
   D36        1.26160   0.00002  -0.00287  -0.00088  -0.00374   1.25786
   D37        3.09362   0.00001  -0.00197  -0.00109  -0.00306   3.09056
   D38       -0.55532   0.00001  -0.00316  -0.00154  -0.00471  -0.56003
   D39       -1.47864   0.00000  -0.00490  -0.00036  -0.00525  -1.48390
   D40        0.35337  -0.00001  -0.00400  -0.00057  -0.00457   0.34880
   D41        2.98762  -0.00001  -0.00519  -0.00102  -0.00622   2.98140
   D42       -0.97153   0.00003   0.00083   0.00071   0.00154  -0.97000
   D43        1.13618   0.00000   0.00083   0.00067   0.00150   1.13768
   D44       -3.09951   0.00001   0.00067   0.00070   0.00138  -3.09813
   D45       -3.06117   0.00002   0.00084   0.00065   0.00149  -3.05968
   D46       -0.95346   0.00000   0.00084   0.00061   0.00145  -0.95201
   D47        1.09404   0.00000   0.00068   0.00065   0.00133   1.09537
   D48        1.12627   0.00002   0.00086   0.00069   0.00155   1.12782
   D49       -3.04920   0.00000   0.00087   0.00065   0.00152  -3.04769
   D50       -1.00171   0.00000   0.00071   0.00068   0.00139  -1.00032
   D51       -0.94174   0.00000   0.00030   0.00066   0.00096  -0.94078
   D52        1.14608   0.00000   0.00027   0.00060   0.00087   1.14695
   D53       -3.04524  -0.00001   0.00017   0.00059   0.00075  -3.04448
   D54       -3.06441  -0.00001   0.00033   0.00054   0.00088  -3.06354
   D55       -0.97659  -0.00001   0.00031   0.00048   0.00079  -0.97581
   D56        1.11527  -0.00002   0.00020   0.00047   0.00067   1.11595
   D57        1.19616   0.00001   0.00043   0.00065   0.00108   1.19724
   D58       -2.99921   0.00001   0.00040   0.00059   0.00099  -2.99821
   D59       -0.90734   0.00000   0.00030   0.00058   0.00088  -0.90646
   D60       -1.15966  -0.00003   0.00012  -0.00059  -0.00048  -1.16013
   D61        1.91817  -0.00003  -0.00021  -0.00043  -0.00065   1.91752
   D62        3.00852  -0.00001   0.00011  -0.00047  -0.00036   3.00816
   D63       -0.19684  -0.00001  -0.00022  -0.00031  -0.00053  -0.19737
   D64        0.94622  -0.00001   0.00018  -0.00053  -0.00035   0.94587
   D65       -2.25914  -0.00002  -0.00015  -0.00037  -0.00052  -2.25966
   D66        3.05172   0.00000  -0.00003   0.00030   0.00027   3.05199
   D67       -0.02741   0.00000   0.00031   0.00013   0.00044  -0.02696
   D68       -3.11076  -0.00002  -0.00092  -0.00026  -0.00118  -3.11194
   D69       -0.03792  -0.00002  -0.00128  -0.00008  -0.00136  -0.03928
   D70       -0.53265  -0.00003  -0.00288  -0.00363  -0.00651  -0.53916
   D71        0.38995   0.00000   0.00219   0.00000   0.00219   0.39213
   D72       -1.03591   0.00000  -0.00040  -0.00008  -0.00048  -1.03640
   D73        1.06944  -0.00001  -0.00065  -0.00024  -0.00089   1.06855
   D74        3.09761   0.00000  -0.00075  -0.00012  -0.00086   3.09675
   D75       -3.12529   0.00000  -0.00034  -0.00010  -0.00044  -3.12573
   D76       -1.01994  -0.00001  -0.00059  -0.00026  -0.00084  -1.02078
   D77        1.00823   0.00000  -0.00069  -0.00013  -0.00082   1.00741
   D78        1.06549   0.00000  -0.00027  -0.00005  -0.00033   1.06517
   D79       -3.11234  -0.00001  -0.00052  -0.00021  -0.00073  -3.11307
   D80       -1.08417   0.00000  -0.00062  -0.00009  -0.00071  -1.08488
   D81        1.55430   0.00000   0.00826   0.00211   0.01037   1.56467
   D82       -1.51382   0.00001   0.00745   0.00333   0.01079  -1.50302
   D83       -0.55996   0.00001   0.00845   0.00219   0.01064  -0.54933
   D84        2.65511   0.00001   0.00764   0.00341   0.01105   2.66617
   D85       -2.58434   0.00001   0.00857   0.00212   0.01069  -2.57364
   D86        0.63074   0.00001   0.00776   0.00335   0.01111   0.64185
   D87       -3.06477   0.00000  -0.00058   0.00093   0.00034  -3.06443
   D88        0.13054   0.00001  -0.00078   0.00110   0.00033   0.13086
   D89        0.01351   0.00000   0.00010  -0.00014  -0.00004   0.01347
   D90       -3.07437   0.00001  -0.00009   0.00004  -0.00005  -3.07442
   D91        3.07984   0.00000   0.00058  -0.00079  -0.00021   3.07963
   D92       -0.09621   0.00000   0.00036  -0.00060  -0.00024  -0.09646
   D93       -0.00471   0.00000  -0.00005   0.00016   0.00011  -0.00460
   D94        3.10242   0.00001  -0.00027   0.00035   0.00007   3.10249
   D95       -0.01754   0.00000  -0.00012   0.00006  -0.00005  -0.01759
   D96        2.96742  -0.00002  -0.00535  -0.00164  -0.00700   2.96042
   D97        3.07429   0.00000   0.00006  -0.00011  -0.00004   3.07425
   D98       -0.22394  -0.00003  -0.00517  -0.00180  -0.00699  -0.23092
   D99       -0.00616   0.00000  -0.00002  -0.00013  -0.00015  -0.00632
   D100       3.11987   0.00000   0.00026   0.00002   0.00028   3.12014
   D101      -3.11315  -0.00001   0.00020  -0.00032  -0.00012  -3.11327
   D102       0.01288  -0.00001   0.00048  -0.00017   0.00031   0.01319
   D103       0.01433   0.00000   0.00008   0.00005   0.00013   0.01446
   D104      -2.95206   0.00001   0.00562   0.00181   0.00741  -2.94465
   D105      -3.11135   0.00000  -0.00020  -0.00011  -0.00031  -3.11166
   D106       0.20544   0.00002   0.00533   0.00165   0.00697   0.21241
   D107      -0.96764  -0.00001  -0.00117  -0.00198  -0.00314  -0.97079
   D108      -2.81211   0.00001  -0.00133  -0.00196  -0.00330  -2.81540
   D109       0.86038  -0.00001  -0.00137  -0.00163  -0.00300   0.85738
   D110       1.97626  -0.00003  -0.00754  -0.00401  -0.01154   1.96471
   D111       0.13179  -0.00001  -0.00770  -0.00400  -0.01170   0.12009
   D112      -2.47891  -0.00003  -0.00774  -0.00367  -0.01140  -2.49031
   D113      -1.05453   0.00000  -0.00080   0.00054  -0.00026  -1.05479
   D114       3.10063   0.00000  -0.00083   0.00048  -0.00035   3.10028
   D115       1.07289   0.00000  -0.00072   0.00045  -0.00027   1.07261
   D116       1.06175   0.00000  -0.00075   0.00051  -0.00024   1.06151
   D117      -1.06628   0.00000  -0.00078   0.00045  -0.00032  -1.06660
   D118      -3.09402   0.00000  -0.00067   0.00043  -0.00025  -3.09427
   D119      -3.13828   0.00000  -0.00101   0.00052  -0.00048  -3.13877
   D120       1.01687   0.00000  -0.00103   0.00046  -0.00056   1.01631
   D121      -1.01087   0.00000  -0.00093   0.00044  -0.00049  -1.01136
   D122      -0.01908   0.00001  -0.00525  -0.00176  -0.00701  -0.02609
   D123       3.11991   0.00000  -0.00410  -0.00260  -0.00671   3.11321
   D124       2.10648   0.00001  -0.00522  -0.00172  -0.00695   2.09953
   D125      -1.03771   0.00000  -0.00408  -0.00256  -0.00664  -1.04436
   D126      -2.14470   0.00003  -0.00526  -0.00170  -0.00696  -2.15166
   D127       0.99429   0.00001  -0.00412  -0.00254  -0.00666   0.98763
   D128       3.13908   0.00001   0.00079  -0.00015   0.00064   3.13973
   D129       0.00582   0.00000   0.00114  -0.00035   0.00080   0.00662
   D130      -0.00027   0.00002  -0.00019   0.00057   0.00038   0.00011
   D131      -3.13353   0.00001   0.00016   0.00037   0.00054  -3.13300
   D132      -3.13993   0.00000  -0.00070   0.00030  -0.00041  -3.14034
   D133      -0.00068   0.00000  -0.00067   0.00043  -0.00024  -0.00092
   D134      -0.00035  -0.00001   0.00018  -0.00035  -0.00017  -0.00052
   D135       3.13890  -0.00001   0.00021  -0.00022  -0.00001   3.13890
   D136       0.00081  -0.00001   0.00013  -0.00059  -0.00046   0.00035
   D137       3.14036  -0.00001   0.00333   0.00012   0.00346  -3.13937
   D138       3.13476  -0.00001  -0.00019  -0.00041  -0.00060   3.13416
   D139      -0.00888  -0.00001   0.00301   0.00030   0.00332  -0.00556
   D140       0.00088   0.00001  -0.00011   0.00000  -0.00011   0.00077
   D141       3.13946   0.00002  -0.00030   0.00033   0.00002   3.13948
   D142      -3.13838   0.00000  -0.00014  -0.00013  -0.00027  -3.13866
   D143       0.00020   0.00001  -0.00033   0.00019  -0.00014   0.00006
   D144      -0.00102   0.00001  -0.00001   0.00035   0.00034  -0.00068
   D145      -3.14063   0.00000  -0.00312  -0.00033  -0.00345   3.13910
   D146      -3.13954  -0.00001   0.00018   0.00002   0.00021  -3.13934
   D147       0.00403  -0.00001  -0.00293  -0.00067  -0.00359   0.00044
   D148      -1.25237   0.00000   0.00051   0.00167   0.00218  -1.25019
   D149       0.95892  -0.00002   0.00145   0.00217   0.00362   0.96254
   D150       2.95100   0.00002   0.00324   0.00222   0.00546   2.95646
   D151       1.88683   0.00001   0.00427   0.00251   0.00677   1.89360
   D152      -2.18507  -0.00001   0.00521   0.00300   0.00822  -2.17686
   D153      -0.19299   0.00002   0.00701   0.00305   0.01006  -0.18294
   D154      -0.39855   0.00002  -0.00105   0.00002  -0.00102  -0.39957
   D155       2.06384   0.00000  -0.00082   0.00025  -0.00056   2.06328
   D156       0.91225   0.00002   0.00535   0.00422   0.00957   0.92182
   D157      -1.43854   0.00000   0.00341   0.00404   0.00745  -1.43109
   D158      -0.60816  -0.00004  -0.00268  -0.00077  -0.00345  -0.61160
   D159      -2.81524  -0.00002  -0.00349  -0.00143  -0.00493  -2.82017
   D160       1.47409  -0.00006  -0.00541  -0.00126  -0.00667   1.46742
   D161       1.64623  -0.00004  -0.00053  -0.00006  -0.00059   1.64564
   D162      -0.56085  -0.00003  -0.00134  -0.00073  -0.00208  -0.56293
   D163      -2.55471  -0.00007  -0.00326  -0.00056  -0.00382  -2.55852
         Item               Value     Threshold  Converged?
 Maximum Force            0.000248     0.000450     YES
 RMS     Force            0.000029     0.000300     YES
 Maximum Displacement     0.034169     0.001800     NO 
 RMS     Displacement     0.005147     0.001200     NO 
 Predicted change in Energy=-1.396022D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.752593   -2.927697    3.048046
      2          6           0       -2.327647   -3.745744    1.794931
      3          6           0       -1.141630   -3.147460    1.090905
      4          6           0       -1.066112   -2.261037    0.029311
      5          7           0        0.186530   -3.328443    1.511028
      6          6           0        1.010521   -2.564265    0.727053
      7          7           0        0.274852   -1.893096   -0.176090
      8          6           0       -4.371882   -0.068078    1.123593
      9          6           0       -5.060440    0.870229    0.107456
     10          6           0       -5.130745    0.276435   -1.327610
     11          6           0       -3.757330   -0.142793   -1.806272
     12          8           0       -2.896354    0.891920   -1.988550
     13          8           0       -3.402835   -1.342138   -1.958407
     14          6           0       -1.591873    3.968337    2.840830
     15          6           0       -1.478844    4.300937    1.326695
     16          6           0       -0.507764    3.409392    0.603367
     17          6           0       -0.682659    2.193315   -0.036173
     18          7           0        0.870939    3.662878    0.526898
     19          6           0        1.478391    2.623659   -0.131056
     20          7           0        0.558722    1.708344   -0.475639
     21          6           0        5.761083    0.231579    2.232924
     22          6           0        6.112895   -0.177655    0.787394
     23          6           0        4.893464   -0.286221   -0.086517
     24          6           0        3.546120   -0.112071    0.189444
     25          7           0        4.940552   -0.610553   -1.451290
     26          6           0        3.664205   -0.625418   -1.952663
     27          7           0        2.794771   -0.324966   -0.976087
     28          1           0       -3.632357   -3.384917    3.516033
     29          1           0       -3.005852   -1.899677    2.772127
     30          1           0       -1.951718   -2.895520    3.798416
     31          1           0       -3.161780   -3.780759    1.085853
     32          1           0       -2.118071   -4.785136    2.084459
     33          1           0       -1.868586   -1.898988   -0.595986
     34          1           0        0.486001   -3.939628    2.260845
     35          1           0        2.082217   -2.524211    0.828143
     36          1           0       -4.862649   -1.050087    1.144490
     37          1           0       -4.420132    0.356172    2.135283
     38          1           0       -3.314776   -0.224670    0.872494
     39          1           0       -6.085584    1.082820    0.438512
     40          1           0       -4.529818    1.830754    0.067980
     41          1           0       -5.777567   -0.606406   -1.346316
     42          1           0       -5.537969    1.028451   -2.013973
     43          1           0       -1.921805    2.933031    2.986600
     44          1           0       -2.320883    4.631525    3.320971
     45          1           0       -0.629951    4.095258    3.353996
     46          1           0       -2.463266    4.190564    0.858033
     47          1           0       -1.191942    5.354372    1.200644
     48          1           0       -1.604278    1.674518   -0.242022
     49          1           0        1.334095    4.494068    0.873163
     50          1           0        2.533185    2.574066   -0.343569
     51          1           0        5.264516    1.209230    2.261525
     52          1           0        5.103920   -0.506732    2.708666
     53          1           0        6.672009    0.302906    2.836465
     54          1           0        6.645751   -1.139865    0.799701
     55          1           0        6.809701    0.557506    0.358668
     56          1           0        3.078797    0.152556    1.123065
     57          1           0        5.781874   -0.801393   -1.982928
     58          1           0        3.415138   -0.844463   -2.979030
     59          8           0       -0.662666   -0.175430   -2.393170
     60          1           0       -0.989273   -1.051749   -2.694604
     61          1           0       -1.923120    0.555505   -2.238533
     62         29           0        0.787294   -0.209508   -1.193443
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1708793      0.0990288      0.0836536
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.1118945865 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20470 LenP2D=   77535.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.52D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000429   -0.000069    0.000079 Ang=   0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96881890     A.U. after   16 cycles
            NFock= 16  Conv=0.57D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20470 LenP2D=   77535.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001819    0.000005690   -0.000007403
      3        6           0.000037351   -0.000002879   -0.000000364
      4        6          -0.000004857   -0.000056501   -0.000003569
      5        7          -0.000082284    0.000012835    0.000061969
      6        6           0.000083029    0.000023302   -0.000104360
      7        7          -0.000073026    0.000014187    0.000105437
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000008048   -0.000025111    0.000074721
     10        6          -0.000019600   -0.000003676   -0.000055224
     11        6           0.000128855    0.000056660   -0.000072779
     12        8           0.000015459   -0.000159051    0.000112802
     13        8           0.000003155    0.000123896    0.000020420
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000013691    0.000016434    0.000047685
     16        6          -0.000011620   -0.000019383   -0.000024386
     17        6          -0.000016608    0.000017803    0.000030186
     18        7           0.000008366    0.000054198   -0.000031924
     19        6           0.000011732   -0.000080655    0.000063971
     20        7           0.000046593    0.000034132   -0.000001340
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000003432    0.000012728    0.000017962
     23        6          -0.000041271   -0.000020584    0.000063036
     24        6           0.000039090   -0.000017720    0.000013305
     25        7           0.000016922   -0.000033584   -0.000025441
     26        6          -0.000036627    0.000028659   -0.000004200
     27        7           0.000009367    0.000027503   -0.000025102
     28        1           0.000000563   -0.000004587   -0.000011050
     29        1           0.000005167    0.000002908    0.000000883
     30        1           0.000002100    0.000000458   -0.000003655
     31        1           0.000000697    0.000003647    0.000002827
     32        1           0.000016953   -0.000000660    0.000012969
     33        1          -0.000002535    0.000015392   -0.000010771
     34        1           0.000005626   -0.000025770   -0.000017822
     35        1          -0.000004384    0.000008066    0.000021898
     36        1           0.000020000   -0.000018294   -0.000000384
     37        1          -0.000005545   -0.000011794   -0.000006457
     38        1           0.000026728   -0.000007917    0.000002993
     39        1          -0.000005968    0.000006219   -0.000029750
     40        1           0.000015505    0.000016430   -0.000007769
     41        1          -0.000011814   -0.000013964    0.000014787
     42        1           0.000017800    0.000002554    0.000016618
     43        1          -0.000001332    0.000002264    0.000008594
     44        1           0.000000401    0.000008378    0.000004252
     45        1           0.000004338   -0.000002549    0.000011831
     46        1           0.000002740   -0.000015366   -0.000003123
     47        1           0.000000760    0.000003974   -0.000005783
     48        1          -0.000012029    0.000000461   -0.000035782
     49        1           0.000000091   -0.000005899    0.000013913
     50        1          -0.000002217    0.000018932   -0.000019914
     51        1          -0.000004100    0.000012604   -0.000009462
     52        1          -0.000012074   -0.000010062   -0.000000296
     53        1           0.000007231    0.000003271   -0.000005755
     54        1           0.000003582    0.000002717   -0.000002763
     55        1           0.000001490    0.000028607    0.000006486
     56        1          -0.000000437    0.000001060    0.000004966
     57        1           0.000002027    0.000006000    0.000003015
     58        1          -0.000001125   -0.000025088    0.000008537
     59        8          -0.000107729    0.000202580    0.000088858
     60        1           0.000007674   -0.000011053   -0.000019157
     61        1          -0.000007056   -0.000210556   -0.000092197
     62       29          -0.000027910    0.000028462   -0.000121418
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000210556 RMS     0.000041464

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000200974 RMS     0.000022752
 Search for a local minimum.
 Step number  37 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35   36
                                                     37
 DE= -2.90D-06 DEPred=-1.40D-06 R= 2.08D+00
 TightC=F SS=  1.41D+00  RLast= 5.37D-02 DXNew= 2.7192D+00 1.6118D-01
 Trust test= 2.08D+00 RLast= 5.37D-02 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00063   0.00196   0.00246   0.00275   0.00299
     Eigenvalues ---    0.00309   0.00337   0.00415   0.00487   0.00592
     Eigenvalues ---    0.01019   0.01139   0.01328   0.01629   0.01664
     Eigenvalues ---    0.01721   0.01820   0.01905   0.01989   0.02167
     Eigenvalues ---    0.02262   0.02294   0.02326   0.02349   0.02387
     Eigenvalues ---    0.02443   0.02517   0.02532   0.02572   0.02693
     Eigenvalues ---    0.02720   0.02761   0.02891   0.03506   0.03561
     Eigenvalues ---    0.03773   0.03938   0.04045   0.04220   0.04249
     Eigenvalues ---    0.04321   0.04500   0.04674   0.04903   0.05172
     Eigenvalues ---    0.05377   0.05416   0.05456   0.05472   0.05482
     Eigenvalues ---    0.05488   0.05539   0.05565   0.05589   0.05593
     Eigenvalues ---    0.05636   0.06305   0.07966   0.08592   0.08869
     Eigenvalues ---    0.09160   0.09441   0.09509   0.09648   0.10365
     Eigenvalues ---    0.10968   0.12167   0.12346   0.12658   0.12876
     Eigenvalues ---    0.12912   0.13055   0.13302   0.14375   0.14858
     Eigenvalues ---    0.15421   0.15759   0.15911   0.15968   0.15983
     Eigenvalues ---    0.15987   0.15993   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16002   0.16003   0.16005   0.16016   0.16021
     Eigenvalues ---    0.16029   0.16040   0.16070   0.16116   0.16198
     Eigenvalues ---    0.16346   0.16554   0.17435   0.18671   0.19886
     Eigenvalues ---    0.21364   0.21890   0.22404   0.22503   0.22736
     Eigenvalues ---    0.22935   0.22944   0.22990   0.23358   0.23846
     Eigenvalues ---    0.24410   0.24680   0.25024   0.25150   0.25401
     Eigenvalues ---    0.27974   0.28647   0.29194   0.29522   0.29887
     Eigenvalues ---    0.30970   0.31527   0.32189   0.33181   0.33530
     Eigenvalues ---    0.35503   0.36663   0.37146   0.37189   0.37210
     Eigenvalues ---    0.37217   0.37227   0.37229   0.37229   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37231
     Eigenvalues ---    0.37232   0.37233   0.37234   0.37234   0.37239
     Eigenvalues ---    0.37259   0.37270   0.37275   0.37315   0.37347
     Eigenvalues ---    0.37458   0.37561   0.37718   0.38363   0.43195
     Eigenvalues ---    0.43661   0.43865   0.46982   0.47033   0.47253
     Eigenvalues ---    0.47688   0.47694   0.47703   0.50473   0.50756
     Eigenvalues ---    0.51127   0.57055   0.58277   0.58641   0.59818
     Eigenvalues ---    0.59877   0.59996   0.73476   0.763931000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-3.86871633D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.71843   -0.42746   -1.00909    0.60362    0.11451
 Iteration  1 RMS(Cart)=  0.00399329 RMS(Int)=  0.00001155
 Iteration  2 RMS(Cart)=  0.00001442 RMS(Int)=  0.00000245
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000245
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041   0.00002   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069   0.00000   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175  -0.00001   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799   0.00005   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808  -0.00003   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00000   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345  -0.00001   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351   0.00002   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787   0.00005   0.00000   0.00000   0.00000   3.83787
   X21       10.66071  -0.00001   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708   0.00004   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703   0.00003   0.00000   0.00000   0.00000   4.16703
    R1        2.93977   0.00000   0.00007   0.00001   0.00008   2.93985
    R2        2.07186   0.00000  -0.00002   0.00001  -0.00002   2.07184
    R3        2.06759   0.00000   0.00000  -0.00001  -0.00001   2.06757
    R4        2.07482   0.00000  -0.00001  -0.00001  -0.00002   2.07480
    R5        2.84103  -0.00001   0.00005   0.00003   0.00008   2.84110
    R6        2.06991   0.00000   0.00001   0.00000   0.00001   2.06992
    R7        2.07705   0.00001   0.00001   0.00000   0.00001   2.07706
    R8        2.61741  -0.00001   0.00008  -0.00002   0.00006   2.61747
    R9        2.65456  -0.00003  -0.00014   0.00001  -0.00013   2.65442
   R10        2.65623   0.00000  -0.00005   0.00001  -0.00003   2.65619
   R11        2.04059   0.00001  -0.00003   0.00001  -0.00002   2.04057
   R12        2.58937   0.00006   0.00005   0.00005   0.00010   2.58947
   R13        1.91363   0.00000   0.00001   0.00000   0.00000   1.91363
   R14        2.54050  -0.00002   0.00000  -0.00003  -0.00002   2.54048
   R15        2.03561   0.00000  -0.00002   0.00000  -0.00002   2.03559
   R16        3.84134   0.00004  -0.00037   0.00019  -0.00018   3.84116
   R17        2.91965   0.00000  -0.00016   0.00001  -0.00014   2.91951
   R18        2.07494   0.00001  -0.00006   0.00003  -0.00003   2.07491
   R19        2.07512  -0.00001  -0.00005   0.00001  -0.00004   2.07508
   R20        2.07444   0.00003  -0.00005   0.00004  -0.00001   2.07442
   R21        2.93787   0.00003   0.00005   0.00007   0.00012   2.93799
   R22        2.07501   0.00000   0.00001  -0.00001   0.00000   2.07502
   R23        2.07502   0.00002   0.00009   0.00000   0.00009   2.07511
   R24        2.86038   0.00000  -0.00003   0.00002  -0.00002   2.86037
   R25        2.06848   0.00002   0.00001   0.00001   0.00002   2.06850
   R26        2.07221  -0.00002  -0.00004  -0.00002  -0.00006   2.07215
   R27        2.56692  -0.00018  -0.00037  -0.00005  -0.00041   2.56651
   R28        2.38079  -0.00013   0.00004  -0.00005  -0.00001   2.38077
   R29        2.00244  -0.00008   0.00021   0.00050   0.00071   2.00315
   R30        4.79990  -0.00004   0.00518   0.00370   0.00887   4.80877
   R31        2.93729  -0.00003  -0.00014   0.00003  -0.00010   2.93719
   R32        2.07178   0.00000  -0.00005   0.00001  -0.00003   2.07175
   R33        2.07165   0.00001  -0.00002   0.00001  -0.00001   2.07165
   R34        2.07418   0.00001  -0.00002   0.00004   0.00001   2.07419
   R35        2.84154   0.00000  -0.00014   0.00002  -0.00012   2.84142
   R36        2.07088   0.00000  -0.00001  -0.00002  -0.00003   2.07085
   R37        2.07692   0.00001   0.00004  -0.00001   0.00003   2.07694
   R38        2.61742  -0.00001  -0.00006   0.00000  -0.00006   2.61736
   R39        2.65298   0.00002   0.00012  -0.00002   0.00009   2.65307
   R40        2.65192   0.00002   0.00012   0.00005   0.00017   2.65209
   R41        2.03609   0.00002   0.00007   0.00005   0.00012   2.03621
   R42        2.59236   0.00003  -0.00002  -0.00001  -0.00004   2.59232
   R43        1.91347   0.00000   0.00000  -0.00001  -0.00001   1.91346
   R44        2.53697  -0.00001   0.00003   0.00000   0.00003   2.53701
   R45        2.03548   0.00000  -0.00001  -0.00001  -0.00002   2.03546
   R46        3.89377   0.00001   0.00027  -0.00017   0.00011   3.89388
   R47        2.91582  -0.00005  -0.00014  -0.00003  -0.00017   2.91565
   R48        2.07285   0.00001  -0.00003   0.00002  -0.00001   2.07284
   R49        2.07293   0.00001   0.00004   0.00000   0.00004   2.07297
   R50        2.06935   0.00000  -0.00001   0.00000  -0.00001   2.06934
   R51        2.84246  -0.00001  -0.00010   0.00002  -0.00009   2.84238
   R52        2.07864   0.00000  -0.00001   0.00000  -0.00001   2.07863
   R53        2.07853   0.00001   0.00009  -0.00003   0.00006   2.07859
   R54        2.61972  -0.00003  -0.00002  -0.00002  -0.00004   2.61968
   R55        2.65237   0.00003   0.00003   0.00001   0.00003   2.65240
   R56        2.65122   0.00002  -0.00001   0.00002   0.00000   2.65122
   R57        2.03536   0.00000   0.00002   0.00001   0.00002   2.03538
   R58        2.59151   0.00001   0.00003  -0.00001   0.00002   2.59154
   R59        1.91496   0.00000   0.00000   0.00000   0.00000   1.91496
   R60        2.53525  -0.00002   0.00001  -0.00001   0.00000   2.53526
   R61        2.03832   0.00000   0.00000   0.00000   0.00000   2.03832
   R62        3.82199   0.00000   0.00003   0.00019   0.00022   3.82220
   R63        1.85681  -0.00001  -0.00012   0.00009  -0.00003   1.85678
   R64        2.76890  -0.00020  -0.00315  -0.00099  -0.00413   2.76477
   R65        3.55695  -0.00006   0.00002   0.00005   0.00007   3.55702
    A1        1.92168  -0.00001  -0.00004  -0.00003  -0.00007   1.92161
    A2        1.93283   0.00000  -0.00002   0.00000  -0.00001   1.93281
    A3        1.94623   0.00000  -0.00012   0.00001  -0.00011   1.94612
    A4        1.88992   0.00001   0.00004   0.00000   0.00004   1.88997
    A5        1.88159   0.00001   0.00011   0.00002   0.00013   1.88172
    A6        1.88984   0.00000   0.00004  -0.00001   0.00003   1.88987
    A7        1.96432   0.00002  -0.00001   0.00012   0.00012   1.96444
    A8        1.90736  -0.00001   0.00001  -0.00003  -0.00002   1.90734
    A9        1.91471   0.00000  -0.00007  -0.00007  -0.00014   1.91456
   A10        1.88633   0.00000   0.00009   0.00004   0.00013   1.88646
   A11        1.92757  -0.00001   0.00000  -0.00011  -0.00011   1.92746
   A12        1.86032   0.00001  -0.00001   0.00004   0.00003   1.86035
   A13        2.28712  -0.00001  -0.00018   0.00008  -0.00011   2.28701
   A14        2.15863   0.00000   0.00012  -0.00002   0.00010   2.15873
   A15        1.83396   0.00001   0.00003  -0.00002   0.00001   1.83396
   A16        1.90873   0.00000  -0.00007   0.00001  -0.00006   1.90867
   A17        2.23685   0.00001   0.00016   0.00001   0.00016   2.23701
   A18        2.13718  -0.00001  -0.00011  -0.00001  -0.00012   2.13706
   A19        1.90244   0.00000   0.00006   0.00002   0.00007   1.90252
   A20        2.18808   0.00001   0.00002  -0.00003   0.00000   2.18808
   A21        2.19248   0.00000  -0.00008   0.00000  -0.00008   2.19241
   A22        1.91104  -0.00002  -0.00009  -0.00003  -0.00012   1.91092
   A23        2.17162   0.00000   0.00001  -0.00002   0.00000   2.17162
   A24        2.20050   0.00003   0.00008   0.00005   0.00013   2.20063
   A25        1.86837   0.00002   0.00008   0.00002   0.00010   1.86847
   A26        2.12991   0.00004  -0.00020  -0.00006  -0.00026   2.12965
   A27        2.22908  -0.00006   0.00072   0.00009   0.00082   2.22989
   A28        1.93529   0.00002   0.00002   0.00004   0.00006   1.93535
   A29        1.93020   0.00000   0.00001   0.00004   0.00005   1.93025
   A30        1.94481   0.00000   0.00002  -0.00006  -0.00004   1.94477
   A31        1.88426  -0.00001   0.00008  -0.00002   0.00005   1.88432
   A32        1.88303  -0.00002  -0.00009   0.00002  -0.00007   1.88296
   A33        1.88406   0.00000  -0.00003  -0.00002  -0.00005   1.88401
   A34        1.97718   0.00001   0.00013  -0.00003   0.00009   1.97727
   A35        1.91279   0.00002   0.00023  -0.00001   0.00022   1.91301
   A36        1.91721   0.00000   0.00003  -0.00005  -0.00002   1.91720
   A37        1.88602  -0.00003  -0.00025   0.00000  -0.00025   1.88577
   A38        1.89946   0.00000   0.00001   0.00007   0.00008   1.89954
   A39        1.86778   0.00000  -0.00018   0.00003  -0.00015   1.86763
   A40        1.93548   0.00003   0.00011  -0.00005   0.00006   1.93555
   A41        1.92896  -0.00003  -0.00017  -0.00001  -0.00018   1.92878
   A42        1.90989   0.00000  -0.00006   0.00003  -0.00003   1.90986
   A43        1.88324   0.00000  -0.00001   0.00003   0.00002   1.88326
   A44        1.90600  -0.00001   0.00012  -0.00007   0.00005   1.90606
   A45        1.89967   0.00001   0.00001   0.00007   0.00008   1.89975
   A46        1.98950   0.00004   0.00033  -0.00003   0.00030   1.98980
   A47        2.16175  -0.00003  -0.00023   0.00005  -0.00019   2.16156
   A48        2.13010  -0.00001  -0.00008  -0.00006  -0.00014   2.12997
   A49        1.95193   0.00008   0.00019  -0.00001   0.00018   1.95211
   A50        1.76556  -0.00003  -0.00095  -0.00023  -0.00118   1.76438
   A51        1.93208   0.00001   0.00002   0.00001   0.00003   1.93211
   A52        1.92363   0.00000  -0.00006   0.00004  -0.00002   1.92361
   A53        1.94654   0.00001   0.00018   0.00000   0.00018   1.94672
   A54        1.88906   0.00000  -0.00001   0.00000  -0.00001   1.88905
   A55        1.88680  -0.00001  -0.00001  -0.00001  -0.00003   1.88677
   A56        1.88395  -0.00001  -0.00013  -0.00004  -0.00017   1.88378
   A57        1.97000  -0.00002  -0.00001  -0.00017  -0.00017   1.96983
   A58        1.90681   0.00001  -0.00005   0.00007   0.00002   1.90683
   A59        1.91325   0.00001   0.00012   0.00001   0.00013   1.91338
   A60        1.89093   0.00000  -0.00021  -0.00002  -0.00024   1.89069
   A61        1.92255   0.00000   0.00015   0.00008   0.00023   1.92278
   A62        1.85666   0.00000  -0.00001   0.00005   0.00004   1.85670
   A63        2.29312  -0.00001   0.00004   0.00001   0.00006   2.29318
   A64        2.15719  -0.00001  -0.00013  -0.00008  -0.00021   2.15698
   A65        1.83111   0.00001   0.00008   0.00004   0.00011   1.83122
   A66        1.91380  -0.00001  -0.00004  -0.00005  -0.00009   1.91371
   A67        2.23823   0.00001   0.00008   0.00001   0.00008   2.23832
   A68        2.12990   0.00000  -0.00005   0.00005   0.00000   2.12990
   A69        1.90097  -0.00001  -0.00008   0.00000  -0.00008   1.90089
   A70        2.18804   0.00000   0.00005   0.00001   0.00006   2.18810
   A71        2.19361   0.00001   0.00005   0.00000   0.00005   2.19366
   A72        1.91374  -0.00001   0.00007  -0.00001   0.00007   1.91380
   A73        2.16897  -0.00001  -0.00011  -0.00001  -0.00013   2.16884
   A74        2.20037   0.00001   0.00004   0.00002   0.00006   2.20043
   A75        1.86501   0.00001  -0.00003   0.00002  -0.00001   1.86500
   A76        2.12808   0.00000   0.00062   0.00017   0.00080   2.12887
   A77        2.27578  -0.00001  -0.00137  -0.00040  -0.00178   2.27399
   A78        1.94339  -0.00001  -0.00011   0.00000  -0.00011   1.94328
   A79        1.94377  -0.00001   0.00007  -0.00003   0.00005   1.94382
   A80        1.92191  -0.00001   0.00001  -0.00003  -0.00003   1.92189
   A81        1.89375   0.00001   0.00002   0.00002   0.00004   1.89379
   A82        1.87985   0.00001   0.00016  -0.00002   0.00014   1.87999
   A83        1.87880   0.00001  -0.00014   0.00006  -0.00009   1.87872
   A84        1.95907  -0.00002  -0.00007  -0.00007  -0.00015   1.95892
   A85        1.90919   0.00000   0.00008  -0.00004   0.00005   1.90924
   A86        1.90958   0.00000  -0.00008   0.00001  -0.00007   1.90951
   A87        1.91356   0.00001   0.00010   0.00003   0.00013   1.91369
   A88        1.91279   0.00001   0.00004   0.00000   0.00005   1.91284
   A89        1.85682   0.00000  -0.00006   0.00007   0.00001   1.85683
   A90        2.29588   0.00000   0.00003  -0.00007  -0.00004   2.29584
   A91        2.15845   0.00000  -0.00002   0.00003   0.00002   2.15847
   A92        1.82885   0.00000  -0.00001   0.00003   0.00002   1.82887
   A93        1.91353   0.00000   0.00002  -0.00001   0.00000   1.91353
   A94        2.24607   0.00000   0.00002  -0.00003  -0.00001   2.24606
   A95        2.12356   0.00000  -0.00003   0.00004   0.00001   2.12357
   A96        1.90369  -0.00001   0.00001  -0.00004  -0.00003   1.90365
   A97        2.19137   0.00000  -0.00002   0.00001   0.00000   2.19137
   A98        2.18813   0.00001   0.00001   0.00003   0.00004   2.18817
   A99        1.91198   0.00000  -0.00003   0.00004   0.00001   1.91198
   A100       2.17123   0.00000   0.00000  -0.00003  -0.00003   2.17120
   A101       2.19998   0.00000   0.00003  -0.00001   0.00002   2.20000
   A102       1.86675   0.00001   0.00002  -0.00001   0.00000   1.86675
   A103       2.22961   0.00003   0.00054   0.00017   0.00071   2.23032
   A104       2.18683  -0.00003  -0.00056  -0.00016  -0.00072   2.18611
   A105       1.76332  -0.00001   0.00057   0.00056   0.00113   1.76445
   A106       2.02133  -0.00001   0.00081  -0.00059   0.00022   2.02155
   A107       2.21985   0.00001  -0.00073   0.00004  -0.00069   2.21916
   A108       1.90593  -0.00003  -0.00195  -0.00141  -0.00336   1.90257
   A109       2.91025   0.00001   0.00128   0.00067   0.00194   2.91219
   A110       2.17558  -0.00002   0.00075   0.00019   0.00094   2.17652
   A111       1.72051   0.00000  -0.00069   0.00006  -0.00063   1.71988
   A112       1.71106  -0.00001  -0.00041  -0.00008  -0.00050   1.71056
   A113       1.69693  -0.00001   0.00042  -0.00021   0.00021   1.69715
   A114       1.69082   0.00002   0.00056   0.00042   0.00097   1.69180
   A115       2.55736   0.00001  -0.00025  -0.00031  -0.00056   2.55681
    D1        3.11889   0.00000  -0.00046   0.00007  -0.00039   3.11850
    D2        1.02306   0.00000  -0.00057  -0.00005  -0.00062   1.02244
    D3       -1.01068   0.00000  -0.00051  -0.00004  -0.00055  -1.01124
    D4        1.02925   0.00000  -0.00047   0.00008  -0.00039   1.02886
    D5       -1.06659   0.00000  -0.00058  -0.00003  -0.00061  -1.06720
    D6       -3.10033   0.00000  -0.00053  -0.00002  -0.00055  -3.10088
    D7       -1.07647   0.00000  -0.00043   0.00008  -0.00034  -1.07681
    D8        3.11088   0.00000  -0.00054  -0.00003  -0.00057   3.11031
    D9        1.07714   0.00000  -0.00048  -0.00002  -0.00051   1.07664
   D10       -1.63397   0.00001   0.00456   0.00003   0.00459  -1.62938
   D11        1.40408   0.00001   0.00401   0.00058   0.00459   1.40867
   D12        0.47397   0.00000   0.00463   0.00010   0.00473   0.47870
   D13       -2.77117   0.00001   0.00407   0.00065   0.00472  -2.76644
   D14        2.50279   0.00001   0.00466   0.00011   0.00477   2.50757
   D15       -0.74234   0.00001   0.00411   0.00066   0.00477  -0.73757
   D16        3.03470   0.00000  -0.00038   0.00015  -0.00022   3.03448
   D17       -0.13817   0.00001  -0.00142   0.00040  -0.00101  -0.13918
   D18       -0.01770   0.00000   0.00009  -0.00031  -0.00022  -0.01792
   D19        3.09262   0.00001  -0.00095  -0.00006  -0.00101   3.09161
   D20       -3.05277   0.00000   0.00027  -0.00022   0.00005  -3.05273
   D21        0.10797   0.00001   0.00040   0.00011   0.00051   0.10848
   D22        0.00800   0.00000  -0.00018   0.00021   0.00003   0.00803
   D23       -3.11444   0.00001  -0.00005   0.00054   0.00049  -3.11395
   D24        0.02119   0.00001   0.00003   0.00031   0.00033   0.02152
   D25       -2.79248   0.00001  -0.00184   0.00012  -0.00172  -2.79420
   D26       -3.09126   0.00000   0.00099   0.00007   0.00106  -3.09020
   D27        0.37826   0.00000  -0.00087  -0.00012  -0.00099   0.37727
   D28        0.00506   0.00001   0.00020  -0.00003   0.00017   0.00523
   D29       -3.12999   0.00000   0.00002   0.00001   0.00003  -3.12996
   D30        3.12744  -0.00001   0.00007  -0.00036  -0.00029   3.12715
   D31       -0.00761  -0.00002  -0.00011  -0.00032  -0.00043  -0.00804
   D32       -0.01588  -0.00001  -0.00014  -0.00017  -0.00030  -0.01619
   D33        2.77330   0.00001   0.00162   0.00000   0.00162   2.77492
   D34        3.11903   0.00000   0.00005  -0.00021  -0.00016   3.11887
   D35       -0.37497   0.00002   0.00181  -0.00005   0.00176  -0.37320
   D36        1.25786   0.00003  -0.00159  -0.00008  -0.00166   1.25620
   D37        3.09056   0.00001  -0.00131  -0.00023  -0.00154   3.08901
   D38       -0.56003   0.00001  -0.00222  -0.00060  -0.00282  -0.56284
   D39       -1.48390   0.00001  -0.00367  -0.00028  -0.00395  -1.48785
   D40        0.34880  -0.00001  -0.00340  -0.00044  -0.00384   0.34496
   D41        2.98140   0.00000  -0.00430  -0.00080  -0.00511   2.97629
   D42       -0.97000   0.00002   0.00286   0.00029   0.00315  -0.96684
   D43        1.13768   0.00000   0.00280   0.00025   0.00305   1.14073
   D44       -3.09813   0.00001   0.00273   0.00026   0.00299  -3.09514
   D45       -3.05968   0.00001   0.00275   0.00027   0.00302  -3.05667
   D46       -0.95201  -0.00001   0.00268   0.00023   0.00291  -0.94909
   D47        1.09537   0.00000   0.00262   0.00024   0.00285   1.09822
   D48        1.12782   0.00001   0.00277   0.00030   0.00307   1.13089
   D49       -3.04769   0.00000   0.00270   0.00027   0.00297  -3.04472
   D50       -1.00032   0.00001   0.00264   0.00027   0.00291  -0.99741
   D51       -0.94078   0.00000   0.00102  -0.00029   0.00073  -0.94005
   D52        1.14695   0.00000   0.00097  -0.00029   0.00068   1.14763
   D53       -3.04448   0.00000   0.00084  -0.00019   0.00064  -3.04384
   D54       -3.06354  -0.00001   0.00082  -0.00025   0.00057  -3.06296
   D55       -0.97581  -0.00001   0.00077  -0.00025   0.00052  -0.97529
   D56        1.11595  -0.00001   0.00064  -0.00016   0.00048   1.11643
   D57        1.19724   0.00000   0.00116  -0.00032   0.00084   1.19808
   D58       -2.99821   0.00000   0.00111  -0.00032   0.00079  -2.99743
   D59       -0.90646   0.00000   0.00098  -0.00023   0.00075  -0.90571
   D60       -1.16013  -0.00002  -0.00099  -0.00023  -0.00123  -1.16136
   D61        1.91752  -0.00003  -0.00077  -0.00086  -0.00163   1.91589
   D62        3.00816  -0.00001  -0.00085  -0.00021  -0.00106   3.00710
   D63       -0.19737  -0.00001  -0.00063  -0.00083  -0.00146  -0.19883
   D64        0.94587  -0.00001  -0.00092  -0.00027  -0.00119   0.94468
   D65       -2.25966  -0.00002  -0.00069  -0.00089  -0.00159  -2.26125
   D66        3.05199   0.00000   0.00056   0.00002   0.00057   3.05256
   D67       -0.02696   0.00001   0.00035   0.00062   0.00096  -0.02600
   D68       -3.11194  -0.00001  -0.00088   0.00004  -0.00084  -3.11278
   D69       -0.03928  -0.00001  -0.00062  -0.00063  -0.00126  -0.04054
   D70       -0.53916  -0.00001  -0.00460  -0.00294  -0.00755  -0.54671
   D71        0.39213   0.00000   0.00114   0.00059   0.00173   0.39386
   D72       -1.03640   0.00000  -0.00083   0.00031  -0.00052  -1.03691
   D73        1.06855  -0.00001  -0.00114   0.00022  -0.00092   1.06763
   D74        3.09675   0.00000  -0.00111   0.00033  -0.00078   3.09596
   D75       -3.12573   0.00000  -0.00080   0.00028  -0.00052  -3.12625
   D76       -1.02078  -0.00001  -0.00111   0.00019  -0.00092  -1.02170
   D77        1.00741   0.00000  -0.00108   0.00029  -0.00078   1.00663
   D78        1.06517   0.00000  -0.00071   0.00030  -0.00041   1.06475
   D79       -3.11307  -0.00001  -0.00102   0.00021  -0.00081  -3.11388
   D80       -1.08488   0.00000  -0.00099   0.00032  -0.00068  -1.08555
   D81        1.56467   0.00000   0.00572   0.00192   0.00765   1.57232
   D82       -1.50302   0.00001   0.00599   0.00252   0.00852  -1.49451
   D83       -0.54933   0.00000   0.00594   0.00196   0.00789  -0.54143
   D84        2.66617   0.00001   0.00621   0.00255   0.00876   2.67493
   D85       -2.57364   0.00000   0.00599   0.00186   0.00785  -2.56579
   D86        0.64185   0.00000   0.00626   0.00246   0.00872   0.65057
   D87       -3.06443   0.00001   0.00036   0.00084   0.00119  -3.06324
   D88        0.13086   0.00002   0.00048   0.00078   0.00126   0.13212
   D89        0.01347   0.00001   0.00012   0.00032   0.00043   0.01390
   D90       -3.07442   0.00002   0.00024   0.00026   0.00050  -3.07392
   D91        3.07963  -0.00001  -0.00034  -0.00087  -0.00121   3.07843
   D92       -0.09646   0.00000   0.00001  -0.00048  -0.00047  -0.09693
   D93       -0.00460  -0.00001  -0.00013  -0.00040  -0.00053  -0.00513
   D94        3.10249   0.00000   0.00022  -0.00001   0.00021   3.10270
   D95       -0.01759   0.00000  -0.00006  -0.00012  -0.00017  -0.01776
   D96        2.96042   0.00000  -0.00461  -0.00130  -0.00591   2.95450
   D97        3.07425  -0.00001  -0.00017  -0.00007  -0.00023   3.07402
   D98       -0.23092  -0.00001  -0.00472  -0.00125  -0.00598  -0.23690
   D99       -0.00632   0.00001   0.00010   0.00035   0.00045  -0.00587
   D100       3.12014   0.00000   0.00019   0.00003   0.00021   3.12036
   D101      -3.11327   0.00000  -0.00025  -0.00005  -0.00029  -3.11356
   D102       0.01319  -0.00002  -0.00016  -0.00036  -0.00053   0.01266
   D103       0.01446  -0.00001  -0.00003  -0.00014  -0.00017   0.01429
   D104      -2.94465  -0.00001   0.00478   0.00110   0.00587  -2.93878
   D105      -3.11166   0.00001  -0.00011   0.00018   0.00007  -3.11159
   D106       0.21241   0.00001   0.00469   0.00142   0.00611   0.21852
   D107      -0.97079  -0.00002  -0.00214  -0.00171  -0.00386  -0.97464
   D108      -2.81540  -0.00001  -0.00184  -0.00169  -0.00354  -2.81894
   D109       0.85738  -0.00002  -0.00201  -0.00145  -0.00346   0.85392
   D110       1.96471  -0.00002  -0.00767  -0.00314  -0.01080   1.95391
   D111       0.12009  -0.00001  -0.00737  -0.00312  -0.01048   0.10961
   D112      -2.49031  -0.00002  -0.00754  -0.00287  -0.01041  -2.50072
   D113      -1.05479   0.00000  -0.00044   0.00044   0.00000  -1.05479
   D114       3.10028   0.00000  -0.00057   0.00047  -0.00010   3.10018
   D115       1.07261   0.00000  -0.00049   0.00040  -0.00010   1.07252
   D116       1.06151   0.00000  -0.00044   0.00044   0.00000   1.06151
   D117      -1.06660   0.00000  -0.00057   0.00047  -0.00010  -1.06670
   D118      -3.09427   0.00000  -0.00049   0.00040  -0.00009  -3.09436
   D119      -3.13877   0.00000  -0.00057   0.00047  -0.00009  -3.13886
   D120       1.01631   0.00000  -0.00070   0.00050  -0.00019   1.01612
   D121      -1.01136   0.00000  -0.00062   0.00043  -0.00019  -1.01155
   D122      -0.02609   0.00002  -0.00283  -0.00067  -0.00350  -0.02959
   D123       3.11321   0.00001  -0.00276  -0.00087  -0.00363   3.10958
   D124       2.09953   0.00001  -0.00271  -0.00074  -0.00345   2.09608
   D125      -1.04436   0.00000  -0.00263  -0.00094  -0.00358  -1.04794
   D126      -2.15166   0.00003  -0.00271  -0.00063  -0.00334  -2.15500
   D127       0.98763   0.00002  -0.00263  -0.00084  -0.00347   0.98416
   D128       3.13973  -0.00001   0.00020  -0.00070  -0.00050   3.13923
   D129       0.00662  -0.00001   0.00048  -0.00037   0.00012   0.00674
   D130       0.00011   0.00000   0.00014  -0.00052  -0.00038  -0.00027
   D131      -3.13300   0.00000   0.00042  -0.00019   0.00023  -3.13277
   D132      -3.14034   0.00000  -0.00012   0.00044   0.00032  -3.14002
   D133      -0.00092   0.00001  -0.00003   0.00031   0.00027  -0.00064
   D134      -0.00052   0.00000  -0.00006   0.00028   0.00022  -0.00030
   D135       3.13890   0.00000   0.00002   0.00015   0.00017   3.13907
   D136       0.00035   0.00001  -0.00017   0.00058   0.00041   0.00076
   D137      -3.13937  -0.00001   0.00207   0.00055   0.00261  -3.13676
   D138       3.13416   0.00001  -0.00043   0.00028  -0.00015   3.13400
   D139      -0.00556  -0.00001   0.00181   0.00024   0.00205  -0.00351
   D140       0.00077   0.00001  -0.00005   0.00007   0.00003   0.00079
   D141       3.13948   0.00001   0.00035  -0.00004   0.00031   3.13979
   D142      -3.13866   0.00000  -0.00013   0.00020   0.00007  -3.13858
   D143       0.00006   0.00001   0.00027   0.00009   0.00036   0.00042
   D144      -0.00068  -0.00001   0.00013  -0.00039  -0.00026  -0.00094
   D145       3.13910   0.00001  -0.00203  -0.00036  -0.00239   3.13670
   D146      -3.13934  -0.00002  -0.00027  -0.00028  -0.00055  -3.13989
   D147       0.00044   0.00000  -0.00244  -0.00025  -0.00268  -0.00224
   D148      -1.25019   0.00002   0.00079   0.00152   0.00231  -1.24788
   D149       0.96254   0.00000   0.00151   0.00167   0.00319   0.96573
   D150       2.95646   0.00003   0.00314   0.00189   0.00503   2.96150
   D151       1.89360   0.00000   0.00342   0.00148   0.00490   1.89850
   D152      -2.17686  -0.00002   0.00413   0.00163   0.00577  -2.17108
   D153      -0.18294   0.00001   0.00577   0.00185   0.00762  -0.17532
   D154      -0.39957   0.00002  -0.00078  -0.00025  -0.00102  -0.40059
   D155       2.06328   0.00001  -0.00051  -0.00016  -0.00067   2.06261
   D156       0.92182   0.00001   0.00591   0.00339   0.00930   0.93112
   D157      -1.43109   0.00003   0.00463   0.00360   0.00823  -1.42286
   D158      -0.61160  -0.00003  -0.00105  -0.00065  -0.00170  -0.61330
   D159      -2.82017  -0.00001  -0.00188  -0.00093  -0.00281  -2.82299
   D160       1.46742  -0.00003  -0.00347  -0.00097  -0.00445   1.46297
   D161       1.64564  -0.00005   0.00016  -0.00042  -0.00026   1.64538
   D162      -0.56293  -0.00004  -0.00066  -0.00070  -0.00137  -0.56430
   D163      -2.55852  -0.00006  -0.00226  -0.00075  -0.00301  -2.56154
         Item               Value     Threshold  Converged?
 Maximum Force            0.000201     0.000450     YES
 RMS     Force            0.000023     0.000300     YES
 Maximum Displacement     0.029840     0.001800     NO 
 RMS     Displacement     0.003997     0.001200     NO 
 Predicted change in Energy=-1.095275D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.752914   -2.924636    3.049441
      2          6           0       -2.327112   -3.745025    1.798096
      3          6           0       -1.141527   -3.147331    1.092757
      4          6           0       -1.066870   -2.259502    0.032234
      5          7           0        0.187117   -3.330584    1.510120
      6          6           0        1.010723   -2.566333    0.725721
      7          7           0        0.274149   -1.892811   -0.174914
      8          6           0       -4.371660   -0.065460    1.123872
      9          6           0       -5.059239    0.872643    0.106997
     10          6           0       -5.130294    0.277771   -1.327656
     11          6           0       -3.757564   -0.144275   -1.805773
     12          8           0       -2.895037    0.888462   -1.990299
     13          8           0       -3.404842   -1.344476   -1.955196
     14          6           0       -1.590229    3.970963    2.838783
     15          6           0       -1.477822    4.302471    1.324418
     16          6           0       -0.507028    3.410323    0.601583
     17          6           0       -0.683626    2.197553   -0.043681
     18          7           0        0.873069    3.658705    0.532999
     19          6           0        1.479715    2.619396   -0.125514
     20          7           0        0.558163    1.709150   -0.478459
     21          6           0        5.761555    0.231787    2.231559
     22          6           0        6.112845   -0.177708    0.786072
     23          6           0        4.893025   -0.286307   -0.087213
     24          6           0        3.545581   -0.115499    0.190240
     25          7           0        4.939729   -0.606762   -1.452933
     26          6           0        3.663040   -0.622386   -1.953442
     27          7           0        2.793794   -0.326097   -0.975426
     28          1           0       -3.632553   -3.381451    3.518035
     29          1           0       -3.006671   -1.897336    2.771330
     30          1           0       -1.952207   -2.890495    3.799889
     31          1           0       -3.161236   -3.782485    1.089128
     32          1           0       -2.116522   -4.783536    2.090062
     33          1           0       -1.869809   -1.896124   -0.591678
     34          1           0        0.487247   -3.943505    2.258257
     35          1           0        2.082643   -2.527851    0.824910
     36          1           0       -4.861412   -1.047987    1.143367
     37          1           0       -4.422095    0.358215    2.135674
     38          1           0       -3.313958   -0.220873    0.874593
     39          1           0       -6.084216    1.086651    0.437660
     40          1           0       -4.527675    1.832669    0.066799
     41          1           0       -5.778653   -0.603971   -1.345567
     42          1           0       -5.536141    1.029904   -2.014658
     43          1           0       -1.920602    2.935941    2.985454
     44          1           0       -2.318657    4.634849    3.318835
     45          1           0       -0.628080    4.097794    3.351563
     46          1           0       -2.462329    4.191374    0.856140
     47          1           0       -1.191234    5.355885    1.197354
     48          1           0       -1.606320    1.683403   -0.256573
     49          1           0        1.337804    4.486571    0.885047
     50          1           0        2.535400    2.566390   -0.332656
     51          1           0        5.265063    1.209477    2.260028
     52          1           0        5.104497   -0.506385    2.707707
     53          1           0        6.672689    0.303075    2.834785
     54          1           0        6.645744   -1.139890    0.798335
     55          1           0        6.809494    0.557448    0.357002
     56          1           0        3.078484    0.145831    1.124915
     57          1           0        5.781016   -0.794652   -1.985679
     58          1           0        3.413616   -0.839262   -2.980184
     59          8           0       -0.662895   -0.178825   -2.394137
     60          1           0       -0.987554   -1.055701   -2.695996
     61          1           0       -1.922150    0.549994   -2.240457
     62         29           0        0.786304   -0.209902   -1.193347
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1708769      0.0990385      0.0836618
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.1929455082 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20471 LenP2D=   77540.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.52D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000150   -0.000058    0.000069 Ang=   0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96882071     A.U. after   16 cycles
            NFock= 16  Conv=0.53D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20471 LenP2D=   77540.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001079   -0.000008884   -0.000000717
      3        6          -0.000005841    0.000015395   -0.000025287
      4        6           0.000010954   -0.000054094    0.000010048
      5        7          -0.000019577    0.000011851    0.000064336
      6        6           0.000043605    0.000039742   -0.000049409
      7        7          -0.000063847   -0.000018803    0.000045843
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000004708    0.000007735    0.000016208
     10        6          -0.000015496    0.000005748   -0.000041567
     11        6           0.000052612   -0.000006324    0.000014985
     12        8          -0.000015234   -0.000023610    0.000072039
     13        8           0.000004040    0.000075963   -0.000003612
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000019625    0.000021334    0.000008746
     16        6           0.000016443    0.000011998   -0.000054422
     17        6          -0.000014908   -0.000018369    0.000012938
     18        7          -0.000011619    0.000013951    0.000016752
     19        6           0.000002128   -0.000025509    0.000018053
     20        7           0.000064781    0.000001768    0.000044099
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000025495    0.000015591   -0.000004533
     23        6          -0.000021160   -0.000057658    0.000028908
     24        6           0.000028636    0.000039526   -0.000006445
     25        7          -0.000005614   -0.000029010   -0.000005883
     26        6          -0.000015356    0.000021887    0.000003152
     27        7           0.000008907    0.000032298   -0.000044828
     28        1          -0.000002508   -0.000004732   -0.000003998
     29        1           0.000001641    0.000000843    0.000003273
     30        1          -0.000000406    0.000003101   -0.000000326
     31        1          -0.000000064    0.000010306    0.000001364
     32        1           0.000012430   -0.000002695    0.000002592
     33        1          -0.000008920    0.000024398    0.000002170
     34        1           0.000000546   -0.000019401   -0.000011448
     35        1          -0.000002807    0.000006201    0.000015275
     36        1          -0.000000150   -0.000016652    0.000007761
     37        1          -0.000002140   -0.000003153    0.000002490
     38        1           0.000029852   -0.000008043   -0.000006116
     39        1          -0.000005945   -0.000002262   -0.000012986
     40        1           0.000007686   -0.000001001   -0.000004214
     41        1          -0.000004014   -0.000009136    0.000011529
     42        1           0.000007594    0.000010864    0.000005037
     43        1          -0.000002052   -0.000008350    0.000008077
     44        1          -0.000004499    0.000006671    0.000004697
     45        1           0.000011853   -0.000000065    0.000009222
     46        1           0.000001012   -0.000005836   -0.000004231
     47        1           0.000003593   -0.000001343    0.000001338
     48        1          -0.000013014   -0.000002561   -0.000019659
     49        1           0.000000872   -0.000004333    0.000011617
     50        1          -0.000003221    0.000011217   -0.000019413
     51        1          -0.000002208    0.000015512    0.000004438
     52        1          -0.000005419   -0.000001705   -0.000005780
     53        1           0.000003923    0.000013192   -0.000000611
     54        1           0.000002319   -0.000000505   -0.000006571
     55        1          -0.000016159    0.000010427    0.000006730
     56        1           0.000003285   -0.000007485    0.000004312
     57        1           0.000000742    0.000002482    0.000003039
     58        1          -0.000000755   -0.000004080   -0.000000244
     59        8          -0.000093483    0.000165713    0.000023711
     60        1           0.000034296   -0.000011915    0.000017658
     61        1           0.000038655   -0.000169611   -0.000087677
     62       29          -0.000030008   -0.000037779   -0.000069051
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000169611 RMS     0.000028779

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000122069 RMS     0.000013911
 Search for a local minimum.
 Step number  38 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38
 DE= -1.81D-06 DEPred=-1.10D-06 R= 1.66D+00
 TightC=F SS=  1.41D+00  RLast= 4.35D-02 DXNew= 2.7192D+00 1.3043D-01
 Trust test= 1.66D+00 RLast= 4.35D-02 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00058   0.00198   0.00246   0.00272   0.00285
     Eigenvalues ---    0.00306   0.00328   0.00393   0.00473   0.00539
     Eigenvalues ---    0.01009   0.01144   0.01357   0.01630   0.01639
     Eigenvalues ---    0.01712   0.01812   0.01928   0.02004   0.02156
     Eigenvalues ---    0.02262   0.02281   0.02330   0.02346   0.02375
     Eigenvalues ---    0.02440   0.02522   0.02527   0.02638   0.02693
     Eigenvalues ---    0.02717   0.02733   0.02882   0.03500   0.03576
     Eigenvalues ---    0.03821   0.03936   0.04064   0.04260   0.04262
     Eigenvalues ---    0.04346   0.04464   0.04630   0.04903   0.05170
     Eigenvalues ---    0.05373   0.05414   0.05456   0.05466   0.05481
     Eigenvalues ---    0.05489   0.05521   0.05565   0.05589   0.05593
     Eigenvalues ---    0.05628   0.06317   0.07929   0.08562   0.08880
     Eigenvalues ---    0.09218   0.09435   0.09520   0.09647   0.10347
     Eigenvalues ---    0.11003   0.12162   0.12302   0.12670   0.12882
     Eigenvalues ---    0.12908   0.13033   0.13185   0.14427   0.14860
     Eigenvalues ---    0.15328   0.15775   0.15914   0.15962   0.15984
     Eigenvalues ---    0.15987   0.15993   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16002   0.16004   0.16005   0.16016   0.16019
     Eigenvalues ---    0.16032   0.16049   0.16064   0.16111   0.16163
     Eigenvalues ---    0.16334   0.16507   0.17481   0.18268   0.19761
     Eigenvalues ---    0.21292   0.21901   0.22361   0.22461   0.22670
     Eigenvalues ---    0.22941   0.22959   0.23047   0.23353   0.23959
     Eigenvalues ---    0.24416   0.24698   0.24808   0.25164   0.25425
     Eigenvalues ---    0.28010   0.28816   0.29167   0.29499   0.29981
     Eigenvalues ---    0.30874   0.31547   0.32211   0.33250   0.33443
     Eigenvalues ---    0.35295   0.36390   0.37141   0.37187   0.37208
     Eigenvalues ---    0.37219   0.37227   0.37228   0.37229   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37231
     Eigenvalues ---    0.37232   0.37233   0.37234   0.37234   0.37238
     Eigenvalues ---    0.37264   0.37268   0.37277   0.37304   0.37323
     Eigenvalues ---    0.37380   0.37467   0.37712   0.38411   0.43214
     Eigenvalues ---    0.43747   0.43865   0.46970   0.47014   0.47253
     Eigenvalues ---    0.47688   0.47695   0.47703   0.50507   0.50763
     Eigenvalues ---    0.51074   0.57057   0.58232   0.58623   0.59770
     Eigenvalues ---    0.59851   0.59999   0.72808   0.741911000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-1.91882656D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.33971   -0.05474   -0.73658    0.37244    0.07918
 Iteration  1 RMS(Cart)=  0.00214992 RMS(Int)=  0.00000307
 Iteration  2 RMS(Cart)=  0.00000406 RMS(Int)=  0.00000100
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000100
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041   0.00000   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069   0.00000   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175   0.00001   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799   0.00002   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808  -0.00001   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547  -0.00001   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345  -0.00001   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351   0.00001   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787   0.00002   0.00000   0.00000   0.00000   3.83787
   X21       10.66071   0.00000   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708   0.00003   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703  -0.00002   0.00000   0.00000   0.00000   4.16703
    R1        2.93985  -0.00001   0.00003  -0.00002   0.00002   2.93987
    R2        2.07184   0.00000  -0.00001   0.00001   0.00000   2.07183
    R3        2.06757   0.00000  -0.00001   0.00000  -0.00001   2.06756
    R4        2.07480   0.00000  -0.00001   0.00000  -0.00001   2.07480
    R5        2.84110  -0.00001   0.00003  -0.00002   0.00001   2.84112
    R6        2.06992   0.00000   0.00000   0.00000   0.00000   2.06992
    R7        2.07706   0.00001   0.00001   0.00001   0.00002   2.07708
    R8        2.61747  -0.00002   0.00003  -0.00002   0.00002   2.61749
    R9        2.65442   0.00001  -0.00009   0.00004  -0.00005   2.65437
   R10        2.65619  -0.00001  -0.00001  -0.00003  -0.00003   2.65616
   R11        2.04057   0.00001   0.00001   0.00000   0.00001   2.04058
   R12        2.58947   0.00004   0.00008   0.00002   0.00010   2.58957
   R13        1.91363   0.00000   0.00000   0.00000   0.00000   1.91363
   R14        2.54048  -0.00001  -0.00003   0.00000  -0.00002   2.54046
   R15        2.03559   0.00000  -0.00001   0.00000  -0.00001   2.03557
   R16        3.84116   0.00004   0.00023   0.00004   0.00027   3.84143
   R17        2.91951   0.00002  -0.00009   0.00001  -0.00008   2.91943
   R18        2.07491   0.00002  -0.00001   0.00002   0.00001   2.07492
   R19        2.07508   0.00000  -0.00003   0.00001  -0.00002   2.07506
   R20        2.07442   0.00003   0.00003   0.00002   0.00004   2.07447
   R21        2.93799   0.00000   0.00008  -0.00005   0.00003   2.93803
   R22        2.07502   0.00000   0.00000   0.00001   0.00001   2.07502
   R23        2.07511   0.00000   0.00006  -0.00001   0.00004   2.07515
   R24        2.86037   0.00000  -0.00003   0.00001  -0.00002   2.86034
   R25        2.06850   0.00001   0.00002   0.00000   0.00002   2.06853
   R26        2.07215   0.00000  -0.00004   0.00002  -0.00002   2.07213
   R27        2.56651  -0.00006  -0.00033   0.00004  -0.00029   2.56623
   R28        2.38077  -0.00007   0.00001  -0.00004  -0.00003   2.38074
   R29        2.00315   0.00001   0.00027   0.00019   0.00045   2.00361
   R30        4.80877  -0.00002  -0.00065   0.00319   0.00254   4.81131
   R31        2.93719   0.00000  -0.00009   0.00003  -0.00006   2.93713
   R32        2.07175   0.00001  -0.00001   0.00001   0.00000   2.07175
   R33        2.07165   0.00001   0.00000   0.00001   0.00001   2.07166
   R34        2.07419   0.00001   0.00000   0.00002   0.00003   2.07422
   R35        2.84142   0.00000  -0.00005   0.00000  -0.00005   2.84137
   R36        2.07085   0.00000  -0.00001   0.00000  -0.00001   2.07084
   R37        2.07694   0.00000   0.00001   0.00000   0.00001   2.07696
   R38        2.61736   0.00001  -0.00005   0.00004  -0.00001   2.61735
   R39        2.65307  -0.00001   0.00005  -0.00003   0.00002   2.65309
   R40        2.65209   0.00001   0.00006   0.00002   0.00008   2.65217
   R41        2.03621   0.00002   0.00005   0.00004   0.00009   2.03630
   R42        2.59232   0.00001   0.00001   0.00000   0.00001   2.59233
   R43        1.91346   0.00000  -0.00001   0.00000   0.00000   1.91346
   R44        2.53701  -0.00001  -0.00001   0.00001   0.00000   2.53701
   R45        2.03546   0.00000   0.00000  -0.00001  -0.00001   2.03545
   R46        3.89388  -0.00001   0.00003  -0.00002   0.00001   3.89389
   R47        2.91565   0.00001  -0.00013   0.00010  -0.00003   2.91562
   R48        2.07284   0.00001   0.00001   0.00001   0.00003   2.07287
   R49        2.07297   0.00000   0.00003  -0.00001   0.00001   2.07298
   R50        2.06934   0.00000   0.00000   0.00000   0.00000   2.06934
   R51        2.84238   0.00002  -0.00005   0.00005  -0.00001   2.84237
   R52        2.07863   0.00000  -0.00001   0.00000  -0.00001   2.07863
   R53        2.07859  -0.00001   0.00004  -0.00003   0.00001   2.07861
   R54        2.61968  -0.00001  -0.00005   0.00000  -0.00005   2.61963
   R55        2.65240   0.00001   0.00005  -0.00001   0.00004   2.65244
   R56        2.65122   0.00002   0.00001   0.00002   0.00003   2.65125
   R57        2.03538   0.00000   0.00001  -0.00001   0.00000   2.03538
   R58        2.59154   0.00001   0.00002   0.00001   0.00003   2.59157
   R59        1.91496   0.00000   0.00000   0.00000   0.00000   1.91496
   R60        2.53526  -0.00002  -0.00001  -0.00001  -0.00003   2.53523
   R61        2.03832   0.00000   0.00000   0.00000   0.00000   2.03832
   R62        3.82220   0.00001   0.00000   0.00008   0.00008   3.82229
   R63        1.85678  -0.00002  -0.00008   0.00007  -0.00001   1.85677
   R64        2.76477  -0.00012  -0.00205  -0.00034  -0.00239   2.76238
   R65        3.55702  -0.00002  -0.00017   0.00017   0.00001   3.55703
    A1        1.92161  -0.00001  -0.00005  -0.00003  -0.00008   1.92153
    A2        1.93281   0.00000   0.00000   0.00002   0.00002   1.93284
    A3        1.94612   0.00000  -0.00005   0.00002  -0.00003   1.94609
    A4        1.88997   0.00000   0.00003  -0.00001   0.00002   1.88999
    A5        1.88172   0.00000   0.00008   0.00000   0.00008   1.88180
    A6        1.88987   0.00000   0.00000   0.00000   0.00000   1.88986
    A7        1.96444   0.00001   0.00010   0.00002   0.00012   1.96456
    A8        1.90734  -0.00001  -0.00002  -0.00003  -0.00005   1.90729
    A9        1.91456   0.00000  -0.00009   0.00002  -0.00006   1.91450
   A10        1.88646   0.00000   0.00007   0.00000   0.00007   1.88653
   A11        1.92746  -0.00001  -0.00008  -0.00004  -0.00012   1.92735
   A12        1.86035   0.00001   0.00001   0.00003   0.00004   1.86039
   A13        2.28701   0.00000  -0.00002   0.00003   0.00001   2.28702
   A14        2.15873  -0.00001   0.00000  -0.00004  -0.00004   2.15869
   A15        1.83396   0.00001   0.00002   0.00001   0.00003   1.83400
   A16        1.90867   0.00000  -0.00004   0.00001  -0.00004   1.90863
   A17        2.23701   0.00000   0.00011   0.00000   0.00011   2.23712
   A18        2.13706   0.00000  -0.00007  -0.00001  -0.00008   2.13698
   A19        1.90252  -0.00001   0.00003  -0.00003  -0.00001   1.90251
   A20        2.18808   0.00001   0.00001   0.00000   0.00001   2.18808
   A21        2.19241   0.00001  -0.00005   0.00003  -0.00001   2.19239
   A22        1.91092  -0.00001  -0.00006   0.00001  -0.00005   1.91086
   A23        2.17162  -0.00001  -0.00004  -0.00002  -0.00007   2.17155
   A24        2.20063   0.00001   0.00011   0.00002   0.00012   2.20075
   A25        1.86847   0.00001   0.00006   0.00001   0.00006   1.86853
   A26        2.12965   0.00005   0.00018   0.00010   0.00028   2.12994
   A27        2.22989  -0.00006   0.00008   0.00000   0.00008   2.22997
   A28        1.93535   0.00001   0.00006   0.00001   0.00008   1.93542
   A29        1.93025   0.00000   0.00005  -0.00001   0.00003   1.93028
   A30        1.94477   0.00000  -0.00001  -0.00004  -0.00005   1.94473
   A31        1.88432  -0.00001   0.00003  -0.00001   0.00002   1.88433
   A32        1.88296  -0.00001  -0.00011   0.00005  -0.00006   1.88290
   A33        1.88401   0.00000  -0.00003   0.00001  -0.00002   1.88399
   A34        1.97727  -0.00001   0.00006  -0.00004   0.00002   1.97729
   A35        1.91301   0.00001   0.00018   0.00003   0.00021   1.91322
   A36        1.91720   0.00000   0.00002  -0.00006  -0.00004   1.91716
   A37        1.88577  -0.00001  -0.00021   0.00004  -0.00017   1.88560
   A38        1.89954   0.00000   0.00003  -0.00002   0.00002   1.89956
   A39        1.86763   0.00000  -0.00010   0.00006  -0.00004   1.86759
   A40        1.93555  -0.00001   0.00007  -0.00008  -0.00001   1.93554
   A41        1.92878  -0.00001  -0.00012  -0.00004  -0.00015   1.92863
   A42        1.90986   0.00001  -0.00004   0.00002  -0.00002   1.90984
   A43        1.88326   0.00001   0.00004  -0.00002   0.00002   1.88328
   A44        1.90606   0.00000   0.00000   0.00008   0.00008   1.90613
   A45        1.89975   0.00001   0.00006   0.00004   0.00009   1.89984
   A46        1.98980   0.00001   0.00022  -0.00001   0.00020   1.99000
   A47        2.16156   0.00000  -0.00011   0.00008  -0.00003   2.16153
   A48        2.12997  -0.00001  -0.00012  -0.00002  -0.00014   2.12983
   A49        1.95211   0.00003  -0.00005   0.00002  -0.00003   1.95208
   A50        1.76438   0.00000  -0.00026  -0.00016  -0.00042   1.76396
   A51        1.93211   0.00001   0.00005  -0.00001   0.00004   1.93214
   A52        1.92361   0.00000  -0.00001   0.00003   0.00002   1.92363
   A53        1.94672   0.00000   0.00008   0.00000   0.00007   1.94680
   A54        1.88905   0.00000  -0.00002   0.00001  -0.00001   1.88904
   A55        1.88677  -0.00001  -0.00003  -0.00001  -0.00003   1.88674
   A56        1.88378   0.00000  -0.00007  -0.00002  -0.00009   1.88369
   A57        1.96983  -0.00003  -0.00015  -0.00014  -0.00029   1.96953
   A58        1.90683   0.00001   0.00002   0.00007   0.00009   1.90692
   A59        1.91338   0.00001   0.00010  -0.00002   0.00008   1.91346
   A60        1.89069   0.00000  -0.00008   0.00001  -0.00006   1.89062
   A61        1.92278   0.00001   0.00010   0.00004   0.00014   1.92292
   A62        1.85670   0.00000   0.00002   0.00004   0.00006   1.85676
   A63        2.29318   0.00000  -0.00004   0.00003  -0.00002   2.29316
   A64        2.15698  -0.00001  -0.00004  -0.00009  -0.00013   2.15685
   A65        1.83122   0.00001   0.00005   0.00003   0.00009   1.83130
   A66        1.91371  -0.00001  -0.00004  -0.00004  -0.00008   1.91363
   A67        2.23832   0.00001   0.00007   0.00001   0.00007   2.23839
   A68        2.12990   0.00000  -0.00003   0.00003   0.00000   2.12990
   A69        1.90089   0.00000  -0.00004  -0.00002  -0.00005   1.90083
   A70        2.18810   0.00000   0.00002   0.00001   0.00003   2.18813
   A71        2.19366   0.00000   0.00003   0.00001   0.00003   2.19369
   A72        1.91380   0.00000   0.00000   0.00002   0.00002   1.91382
   A73        2.16884   0.00000  -0.00007   0.00000  -0.00007   2.16877
   A74        2.20043   0.00001   0.00007  -0.00001   0.00005   2.20048
   A75        1.86500   0.00001   0.00003   0.00000   0.00003   1.86502
   A76        2.12887  -0.00002   0.00013   0.00001   0.00014   2.12902
   A77        2.27399   0.00002  -0.00049  -0.00012  -0.00061   2.27338
   A78        1.94328   0.00001  -0.00006   0.00003  -0.00003   1.94326
   A79        1.94382  -0.00001   0.00001  -0.00001   0.00000   1.94382
   A80        1.92189   0.00000  -0.00002   0.00004   0.00002   1.92191
   A81        1.89379   0.00000   0.00002  -0.00001   0.00000   1.89379
   A82        1.87999  -0.00001   0.00005  -0.00008  -0.00003   1.87996
   A83        1.87872   0.00001   0.00001   0.00002   0.00003   1.87875
   A84        1.95892   0.00001  -0.00010   0.00002  -0.00009   1.95884
   A85        1.90924   0.00000   0.00006  -0.00001   0.00006   1.90930
   A86        1.90951   0.00000  -0.00008   0.00003  -0.00005   1.90946
   A87        1.91369   0.00000   0.00010   0.00000   0.00010   1.91379
   A88        1.91284  -0.00001   0.00001  -0.00006  -0.00004   1.91279
   A89        1.85683   0.00000   0.00001   0.00002   0.00003   1.85686
   A90        2.29584   0.00000  -0.00001  -0.00006  -0.00008   2.29576
   A91        2.15847   0.00001  -0.00001   0.00011   0.00010   2.15857
   A92        1.82887  -0.00001   0.00002  -0.00004  -0.00002   1.82885
   A93        1.91353   0.00000  -0.00001   0.00005   0.00003   1.91356
   A94        2.24606  -0.00001   0.00001  -0.00005  -0.00003   2.24603
   A95        2.12357   0.00000   0.00000   0.00000   0.00000   2.12357
   A96        1.90365   0.00000  -0.00003   0.00003   0.00000   1.90365
   A97        2.19137   0.00000   0.00000  -0.00002  -0.00003   2.19134
   A98        2.18817   0.00000   0.00003  -0.00001   0.00003   2.18819
   A99        1.91198   0.00000   0.00000   0.00000   0.00000   1.91198
   A100       2.17120   0.00000  -0.00002   0.00001  -0.00001   2.17118
   A101       2.20000   0.00000   0.00002  -0.00001   0.00001   2.20002
   A102       1.86675   0.00000   0.00002  -0.00003  -0.00001   1.86673
   A103       2.23032   0.00001   0.00020   0.00005   0.00025   2.23057
   A104       2.18611  -0.00001  -0.00022  -0.00002  -0.00024   2.18587
   A105       1.76445   0.00001  -0.00024   0.00046   0.00022   1.76467
   A106       2.02155  -0.00004   0.00022  -0.00053  -0.00031   2.02124
   A107       2.21916   0.00002   0.00010  -0.00005   0.00005   2.21921
   A108       1.90257  -0.00002  -0.00004  -0.00096  -0.00100   1.90156
   A109       2.91219   0.00000   0.00019   0.00052   0.00071   2.91290
   A110       2.17652  -0.00002   0.00020  -0.00029  -0.00009   2.17643
   A111       1.71988   0.00001  -0.00035   0.00001  -0.00034   1.71954
   A112       1.71056  -0.00001  -0.00010   0.00005  -0.00005   1.71051
   A113       1.69715  -0.00002   0.00002  -0.00004  -0.00002   1.69712
   A114       1.69180   0.00002   0.00039   0.00024   0.00063   1.69242
   A115       2.55681   0.00001  -0.00005  -0.00012  -0.00017   2.55664
    D1        3.11850   0.00000  -0.00037   0.00016  -0.00021   3.11829
    D2        1.02244   0.00000  -0.00051   0.00016  -0.00034   1.02210
    D3       -1.01124   0.00000  -0.00046   0.00013  -0.00033  -1.01157
    D4        1.02886   0.00000  -0.00037   0.00017  -0.00020   1.02866
    D5       -1.06720   0.00000  -0.00051   0.00018  -0.00033  -1.06753
    D6       -3.10088   0.00000  -0.00047   0.00015  -0.00032  -3.10120
    D7       -1.07681   0.00000  -0.00034   0.00015  -0.00019  -1.07700
    D8        3.11031   0.00000  -0.00048   0.00016  -0.00032   3.10999
    D9        1.07664   0.00000  -0.00043   0.00012  -0.00031   1.07633
   D10       -1.62938   0.00000   0.00215   0.00003   0.00218  -1.62719
   D11        1.40867   0.00001   0.00213   0.00014   0.00226   1.41093
   D12        0.47870   0.00000   0.00224   0.00001   0.00224   0.48094
   D13       -2.76644   0.00000   0.00221   0.00011   0.00232  -2.76412
   D14        2.50757   0.00000   0.00226   0.00002   0.00227   2.50984
   D15       -0.73757   0.00000   0.00223   0.00012   0.00235  -0.73522
   D16        3.03448   0.00001   0.00007   0.00024   0.00032   3.03480
   D17       -0.13918   0.00001  -0.00025   0.00027   0.00002  -0.13916
   D18       -0.01792   0.00001   0.00010   0.00015   0.00025  -0.01767
   D19        3.09161   0.00001  -0.00022   0.00018  -0.00005   3.09156
   D20       -3.05273  -0.00001  -0.00010  -0.00022  -0.00032  -3.05304
   D21        0.10848   0.00001   0.00038   0.00001   0.00039   0.10887
   D22        0.00803  -0.00001  -0.00012  -0.00013  -0.00026   0.00778
   D23       -3.11395   0.00001   0.00036   0.00009   0.00045  -3.11350
   D24        0.02152  -0.00001  -0.00004  -0.00012  -0.00016   0.02136
   D25       -2.79420   0.00000  -0.00096  -0.00041  -0.00137  -2.79557
   D26       -3.09020  -0.00001   0.00026  -0.00014   0.00012  -3.09008
   D27        0.37727   0.00000  -0.00067  -0.00043  -0.00110   0.37617
   D28        0.00523   0.00000   0.00010   0.00007   0.00017   0.00540
   D29       -3.12996   0.00000   0.00004   0.00000   0.00004  -3.12992
   D30        3.12715  -0.00001  -0.00038  -0.00016  -0.00054   3.12661
   D31       -0.00804  -0.00001  -0.00044  -0.00023  -0.00067  -0.00871
   D32       -0.01619   0.00000  -0.00004   0.00003  -0.00001  -0.01620
   D33        2.77492   0.00002   0.00098   0.00037   0.00135   2.77627
   D34        3.11887   0.00000   0.00002   0.00010   0.00012   3.11899
   D35       -0.37320   0.00001   0.00104   0.00043   0.00148  -0.37173
   D36        1.25620   0.00002   0.00000   0.00051   0.00051   1.25671
   D37        3.08901   0.00001  -0.00018   0.00037   0.00019   3.08920
   D38       -0.56284   0.00002  -0.00048   0.00026  -0.00022  -0.56306
   D39       -1.48785   0.00002  -0.00113   0.00014  -0.00099  -1.48884
   D40        0.34496   0.00000  -0.00131   0.00001  -0.00130   0.34366
   D41        2.97629   0.00001  -0.00161  -0.00010  -0.00171   2.97458
   D42       -0.96684   0.00000   0.00231  -0.00054   0.00176  -0.96508
   D43        1.14073   0.00000   0.00221  -0.00050   0.00171   1.14244
   D44       -3.09514   0.00001   0.00221  -0.00045   0.00176  -3.09338
   D45       -3.05667   0.00000   0.00220  -0.00053   0.00167  -3.05499
   D46       -0.94909  -0.00001   0.00210  -0.00048   0.00162  -0.94747
   D47        1.09822   0.00000   0.00210  -0.00043   0.00167   1.09989
   D48        1.13089   0.00000   0.00221  -0.00050   0.00171   1.13260
   D49       -3.04472   0.00000   0.00211  -0.00046   0.00165  -3.04307
   D50       -0.99741   0.00000   0.00211  -0.00041   0.00170  -0.99570
   D51       -0.94005   0.00000   0.00023   0.00070   0.00093  -0.93912
   D52        1.14763   0.00000   0.00024   0.00060   0.00084   1.14847
   D53       -3.04384   0.00000   0.00021   0.00063   0.00085  -3.04299
   D54       -3.06296   0.00000   0.00011   0.00066   0.00077  -3.06220
   D55       -0.97529  -0.00001   0.00012   0.00056   0.00068  -0.97460
   D56        1.11643   0.00000   0.00009   0.00060   0.00069   1.11712
   D57        1.19808   0.00000   0.00032   0.00058   0.00090   1.19898
   D58       -2.99743   0.00000   0.00033   0.00048   0.00081  -2.99661
   D59       -0.90571   0.00000   0.00030   0.00052   0.00082  -0.90489
   D60       -1.16136  -0.00002  -0.00083  -0.00032  -0.00114  -1.16251
   D61        1.91589  -0.00001  -0.00107   0.00037  -0.00070   1.91519
   D62        3.00710   0.00000  -0.00075  -0.00021  -0.00096   3.00614
   D63       -0.19883   0.00000  -0.00099   0.00047  -0.00052  -0.19935
   D64        0.94468  -0.00002  -0.00083  -0.00029  -0.00112   0.94356
   D65       -2.26125  -0.00001  -0.00107   0.00039  -0.00068  -2.26193
   D66        3.05256   0.00001   0.00031   0.00071   0.00102   3.05358
   D67       -0.02600   0.00000   0.00054   0.00004   0.00058  -0.02542
   D68       -3.11278  -0.00001  -0.00012  -0.00052  -0.00064  -3.11343
   D69       -0.04054   0.00000  -0.00037   0.00021  -0.00015  -0.04069
   D70       -0.54671   0.00000  -0.00306  -0.00276  -0.00582  -0.55253
   D71        0.39386  -0.00001   0.00041  -0.00054  -0.00013   0.39373
   D72       -1.03691   0.00000  -0.00037   0.00001  -0.00036  -1.03728
   D73        1.06763   0.00000  -0.00056  -0.00001  -0.00057   1.06706
   D74        3.09596   0.00001  -0.00047   0.00006  -0.00041   3.09556
   D75       -3.12625   0.00000  -0.00037  -0.00001  -0.00039  -3.12664
   D76       -1.02170  -0.00001  -0.00056  -0.00004  -0.00060  -1.02230
   D77        1.00663   0.00000  -0.00047   0.00004  -0.00043   1.00620
   D78        1.06475   0.00000  -0.00032  -0.00001  -0.00033   1.06442
   D79       -3.11388   0.00000  -0.00051  -0.00003  -0.00054  -3.11442
   D80       -1.08555   0.00000  -0.00042   0.00005  -0.00037  -1.08593
   D81        1.57232   0.00000   0.00146   0.00146   0.00293   1.57524
   D82       -1.49451   0.00001   0.00217   0.00206   0.00422  -1.49029
   D83       -0.54143   0.00000   0.00159   0.00145   0.00304  -0.53839
   D84        2.67493   0.00001   0.00230   0.00204   0.00434   2.67927
   D85       -2.56579  -0.00001   0.00156   0.00137   0.00293  -2.56286
   D86        0.65057   0.00000   0.00226   0.00197   0.00423   0.65480
   D87       -3.06324   0.00000   0.00065   0.00050   0.00115  -3.06209
   D88        0.13212   0.00001   0.00084   0.00038   0.00122   0.13334
   D89        0.01390  -0.00001   0.00004  -0.00001   0.00003   0.01393
   D90       -3.07392   0.00001   0.00023  -0.00013   0.00010  -3.07382
   D91        3.07843   0.00000  -0.00061  -0.00025  -0.00086   3.07757
   D92       -0.09693   0.00000  -0.00019  -0.00038  -0.00057  -0.09750
   D93       -0.00513   0.00001  -0.00006   0.00021   0.00015  -0.00499
   D94        3.10270   0.00001   0.00036   0.00008   0.00043   3.10313
   D95       -0.01776   0.00000  -0.00001  -0.00019  -0.00019  -0.01796
   D96        2.95450   0.00001  -0.00181  -0.00084  -0.00265   2.95185
   D97        3.07402  -0.00001  -0.00018  -0.00008  -0.00025   3.07376
   D98       -0.23690   0.00000  -0.00198  -0.00073  -0.00271  -0.23961
   D99       -0.00587  -0.00001   0.00006  -0.00034  -0.00028  -0.00615
   D100       3.12036  -0.00001  -0.00001  -0.00032  -0.00033   3.12002
   D101      -3.11356  -0.00001  -0.00036  -0.00021  -0.00057  -3.11413
   D102       0.01266  -0.00001  -0.00043  -0.00019  -0.00062   0.01204
   D103       0.01429   0.00001  -0.00003   0.00032   0.00029   0.01458
   D104      -2.93878   0.00000   0.00188   0.00103   0.00291  -2.93587
   D105      -3.11159   0.00001   0.00004   0.00030   0.00035  -3.11125
   D106       0.21852   0.00000   0.00195   0.00102   0.00297   0.22149
   D107      -0.97464  -0.00002  -0.00155  -0.00103  -0.00258  -0.97722
   D108      -2.81894  -0.00002  -0.00118  -0.00093  -0.00211  -2.82105
   D109       0.85392  -0.00002  -0.00131  -0.00089  -0.00220   0.85172
   D110       1.95391  -0.00001  -0.00373  -0.00184  -0.00558   1.94833
   D111       0.10961  -0.00001  -0.00337  -0.00174  -0.00511   0.10451
   D112      -2.50072  -0.00001  -0.00350  -0.00169  -0.00520  -2.50591
   D113      -1.05479   0.00000   0.00017  -0.00026  -0.00008  -1.05488
   D114       3.10018   0.00000   0.00007  -0.00026  -0.00020   3.09999
   D115       1.07252   0.00000   0.00007  -0.00030  -0.00023   1.07229
   D116       1.06151   0.00000   0.00016  -0.00026  -0.00010   1.06141
   D117      -1.06670   0.00000   0.00005  -0.00026  -0.00021  -1.06691
   D118      -3.09436   0.00000   0.00005  -0.00030  -0.00025  -3.09461
   D119      -3.13886   0.00000   0.00017  -0.00020  -0.00004  -3.13890
   D120       1.01612   0.00001   0.00006  -0.00021  -0.00015   1.01596
   D121      -1.01155   0.00000   0.00006  -0.00024  -0.00019  -1.01173
   D122      -0.02959   0.00002   0.00008   0.00087   0.00095  -0.02864
   D123       3.10958   0.00001  -0.00043   0.00054   0.00012   3.10970
   D124       2.09608   0.00002   0.00017   0.00087   0.00103   2.09712
   D125      -1.04794   0.00001  -0.00034   0.00055   0.00020  -1.04773
   D126      -2.15500   0.00002   0.00024   0.00086   0.00110  -2.15390
   D127       0.98416   0.00001  -0.00026   0.00053   0.00027   0.98443
   D128       3.13923   0.00000  -0.00033  -0.00018  -0.00051   3.13872
   D129       0.00674  -0.00001  -0.00017  -0.00056  -0.00074   0.00600
   D130      -0.00027   0.00001   0.00011   0.00010   0.00020  -0.00007
   D131      -3.13277  -0.00001   0.00026  -0.00029  -0.00002  -3.13279
   D132      -3.14002   0.00000   0.00032   0.00027   0.00059  -3.13942
   D133      -0.00064   0.00000   0.00031   0.00019   0.00050  -0.00014
   D134      -0.00030   0.00000  -0.00008   0.00002  -0.00005  -0.00035
   D135       3.13907   0.00000  -0.00008  -0.00006  -0.00014   3.13893
   D136       0.00076  -0.00001  -0.00010  -0.00019  -0.00028   0.00047
   D137      -3.13676  -0.00002   0.00041  -0.00004   0.00037  -3.13639
   D138       3.13400   0.00000  -0.00024   0.00017  -0.00008   3.13393
   D139      -0.00351  -0.00001   0.00026   0.00032   0.00058  -0.00293
   D140       0.00079   0.00000   0.00002  -0.00014  -0.00013   0.00067
   D141       3.13979   0.00001   0.00040  -0.00005   0.00035   3.14014
   D142      -3.13858   0.00000   0.00002  -0.00006  -0.00004  -3.13862
   D143       0.00042   0.00001   0.00041   0.00003   0.00044   0.00085
   D144      -0.00094   0.00001   0.00005   0.00020   0.00025  -0.00069
   D145       3.13670   0.00002  -0.00044   0.00005  -0.00038   3.13632
   D146      -3.13989   0.00000  -0.00034   0.00010  -0.00024  -3.14012
   D147      -0.00224   0.00001  -0.00083  -0.00004  -0.00087  -0.00311
   D148      -1.24788   0.00002   0.00051   0.00064   0.00115  -1.24672
   D149       0.96573   0.00000   0.00064   0.00033   0.00096   0.96669
   D150       2.96150   0.00001   0.00139   0.00064   0.00203   2.96353
   D151       1.89850   0.00001   0.00110   0.00081   0.00192   1.90041
   D152      -2.17108  -0.00001   0.00123   0.00050   0.00173  -2.16936
   D153      -0.17532   0.00000   0.00198   0.00082   0.00280  -0.17252
   D154      -0.40059   0.00001  -0.00039   0.00035  -0.00004  -0.40063
   D155       2.06261   0.00001  -0.00028   0.00026  -0.00002   2.06259
   D156       0.93112   0.00000   0.00310   0.00274   0.00583   0.93696
   D157      -1.42286   0.00004   0.00294   0.00307   0.00600  -1.41685
   D158      -0.61330  -0.00002   0.00024  -0.00091  -0.00067  -0.61397
   D159      -2.82299  -0.00001  -0.00005  -0.00068  -0.00073  -2.82372
   D160       1.46297   0.00000  -0.00071  -0.00092  -0.00163   1.46134
   D161       1.64538  -0.00004   0.00025  -0.00089  -0.00064   1.64474
   D162      -0.56430  -0.00002  -0.00004  -0.00066  -0.00070  -0.56501
   D163      -2.56154  -0.00002  -0.00070  -0.00090  -0.00160  -2.56313
         Item               Value     Threshold  Converged?
 Maximum Force            0.000122     0.000450     YES
 RMS     Force            0.000014     0.000300     YES
 Maximum Displacement     0.015404     0.001800     NO 
 RMS     Displacement     0.002152     0.001200     NO 
 Predicted change in Energy=-5.675059D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.753858   -2.925066    3.048930
      2          6           0       -2.326141   -3.745977    1.798568
      3          6           0       -1.141029   -3.147318    1.093238
      4          6           0       -1.067076   -2.258672    0.033337
      5          7           0        0.187798   -3.330485    1.509961
      6          6           0        1.010944   -2.565626    0.725576
      7          7           0        0.273777   -1.891691   -0.174244
      8          6           0       -4.371918   -0.065319    1.123631
      9          6           0       -5.059500    0.872880    0.106909
     10          6           0       -5.130262    0.278361   -1.327925
     11          6           0       -3.757593   -0.144510   -1.805449
     12          8           0       -2.894608    0.887509   -1.990730
     13          8           0       -3.405418   -1.344934   -1.954249
     14          6           0       -1.589448    3.970259    2.838845
     15          6           0       -1.477208    4.302864    1.324742
     16          6           0       -0.506482    3.411000    0.601523
     17          6           0       -0.683775    2.200061   -0.046968
     18          7           0        0.874303    3.656798    0.537389
     19          6           0        1.480660    2.617836   -0.121952
     20          7           0        0.558304    1.710143   -0.479342
     21          6           0        5.761389    0.229293    2.231185
     22          6           0        6.112729   -0.178285    0.785184
     23          6           0        4.892764   -0.286779   -0.087907
     24          6           0        3.545391   -0.116307    0.189968
     25          7           0        4.939203   -0.605763   -1.454003
     26          6           0        3.662394   -0.620937   -1.954262
     27          7           0        2.793331   -0.325921   -0.975719
     28          1           0       -3.633224   -3.382680    3.517251
     29          1           0       -3.008767   -1.898335    2.769794
     30          1           0       -1.953681   -2.889253    3.799859
     31          1           0       -3.159879   -3.785387    1.089250
     32          1           0       -2.114096   -4.783877    2.091690
     33          1           0       -1.870301   -1.895050   -0.590072
     34          1           0        0.488433   -3.944153    2.257285
     35          1           0        2.082889   -2.527030    0.824373
     36          1           0       -4.860324   -1.048549    1.141582
     37          1           0       -4.424050    0.357262    2.135795
     38          1           0       -3.313704   -0.219077    0.875399
     39          1           0       -6.084618    1.086714    0.437263
     40          1           0       -4.528065    1.833018    0.067052
     41          1           0       -5.779179   -0.602979   -1.346162
     42          1           0       -5.535332    1.030898   -2.014923
     43          1           0       -1.920212    2.935268    2.984835
     44          1           0       -2.317495    4.634087    3.319571
     45          1           0       -0.627175    4.096320    3.351614
     46          1           0       -2.461692    4.191980    0.856376
     47          1           0       -1.190623    5.356362    1.198324
     48          1           0       -1.606933    1.688253   -0.263697
     49          1           0        1.339751    4.482764    0.892934
     50          1           0        2.536766    2.563384   -0.326525
     51          1           0        5.264232    1.206626    2.260833
     52          1           0        5.104892   -0.509872    2.706581
     53          1           0        6.672560    0.300553    2.834362
     54          1           0        6.646464   -1.140014    0.796204
     55          1           0        6.808628    0.558004    0.356819
     56          1           0        3.078485    0.143985    1.125029
     57          1           0        5.780410   -0.792944   -1.987122
     58          1           0        3.412758   -0.837028   -2.981121
     59          8           0       -0.663225   -0.179161   -2.394674
     60          1           0       -0.987073   -1.056410   -2.696309
     61          1           0       -1.921883    0.548248   -2.241463
     62         29           0        0.785833   -0.209190   -1.193682
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1708788      0.0990388      0.0836676
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.2258818708 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20472 LenP2D=   77540.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.51D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000089   -0.000024    0.000029 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96882167     A.U. after   13 cycles
            NFock= 13  Conv=0.71D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20472 LenP2D=   77540.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001452   -0.000010462    0.000002310
      3        6          -0.000024432    0.000039012   -0.000009231
      4        6           0.000018332   -0.000066709   -0.000008541
      5        7           0.000017805    0.000002252    0.000019324
      6        6           0.000008968    0.000026389    0.000000687
      7        7          -0.000039388    0.000002217    0.000015343
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000009783    0.000032567   -0.000014018
     10        6          -0.000009733   -0.000003281   -0.000004213
     11        6          -0.000024106   -0.000030950   -0.000028666
     12        8          -0.000008377    0.000062876    0.000047153
     13        8           0.000007521    0.000017331    0.000018614
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000010705    0.000015429   -0.000014462
     16        6           0.000017856    0.000008273   -0.000017313
     17        6          -0.000011020   -0.000023756   -0.000002359
     18        7          -0.000020384   -0.000000896   -0.000010034
     19        6           0.000002574   -0.000003966    0.000043651
     20        7           0.000051145   -0.000002381    0.000013555
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000027179    0.000011617   -0.000011005
     23        6          -0.000006417   -0.000027849   -0.000012620
     24        6          -0.000002721    0.000008594    0.000009002
     25        7          -0.000007806   -0.000020510    0.000004730
     26        6           0.000003360   -0.000021514    0.000022008
     27        7           0.000014308    0.000077465   -0.000054969
     28        1          -0.000002826   -0.000001285    0.000002458
     29        1           0.000000190   -0.000001955    0.000002516
     30        1          -0.000001733    0.000003115    0.000001505
     31        1          -0.000000428    0.000009633    0.000000172
     32        1           0.000004651   -0.000000148   -0.000004227
     33        1          -0.000011443    0.000016423    0.000008147
     34        1          -0.000002302   -0.000008592   -0.000005415
     35        1          -0.000000524    0.000002882    0.000004541
     36        1          -0.000010149   -0.000008225    0.000006948
     37        1           0.000000895    0.000001549    0.000005620
     38        1           0.000017559   -0.000003119   -0.000006219
     39        1           0.000000589   -0.000005044    0.000003672
     40        1           0.000002293   -0.000007468    0.000001616
     41        1           0.000003493   -0.000004354    0.000003718
     42        1           0.000007835    0.000005810   -0.000001752
     43        1          -0.000001744   -0.000010710    0.000004029
     44        1          -0.000004325    0.000002369    0.000003730
     45        1           0.000010393    0.000001852    0.000003938
     46        1           0.000002263   -0.000001327   -0.000001034
     47        1           0.000003028   -0.000003654    0.000003758
     48        1          -0.000005404    0.000000588   -0.000007376
     49        1          -0.000000123   -0.000000201   -0.000001139
     50        1          -0.000002687    0.000003193   -0.000011408
     51        1          -0.000000650    0.000008797    0.000006903
     52        1           0.000000208    0.000001177   -0.000005881
     53        1           0.000002222    0.000010530   -0.000000891
     54        1          -0.000001019   -0.000000756   -0.000007395
     55        1          -0.000015664    0.000002255    0.000006604
     56        1           0.000002470   -0.000010033    0.000004330
     57        1          -0.000000112   -0.000001022    0.000000037
     58        1           0.000001156    0.000007473   -0.000003797
     59        8          -0.000071061    0.000114914    0.000003560
     60        1           0.000039262   -0.000016079    0.000017238
     61        1           0.000061262   -0.000117024   -0.000054193
     62       29          -0.000019686   -0.000059588   -0.000024481
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000117024 RMS     0.000021944

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000071024 RMS     0.000009367
 Search for a local minimum.
 Step number  39 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39
 DE= -9.57D-07 DEPred=-5.68D-07 R= 1.69D+00
 Trust test= 1.69D+00 RLast= 2.14D-02 DXMaxT set to 1.62D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00054   0.00210   0.00243   0.00259   0.00305
     Eigenvalues ---    0.00311   0.00320   0.00366   0.00453   0.00513
     Eigenvalues ---    0.00989   0.01120   0.01266   0.01615   0.01637
     Eigenvalues ---    0.01709   0.01814   0.01901   0.02012   0.02150
     Eigenvalues ---    0.02246   0.02274   0.02331   0.02359   0.02391
     Eigenvalues ---    0.02436   0.02486   0.02539   0.02643   0.02701
     Eigenvalues ---    0.02726   0.02844   0.02930   0.03490   0.03589
     Eigenvalues ---    0.03746   0.03855   0.04020   0.04180   0.04271
     Eigenvalues ---    0.04365   0.04532   0.04631   0.04903   0.05168
     Eigenvalues ---    0.05366   0.05408   0.05451   0.05463   0.05476
     Eigenvalues ---    0.05487   0.05516   0.05565   0.05589   0.05594
     Eigenvalues ---    0.05613   0.06296   0.07894   0.08598   0.08894
     Eigenvalues ---    0.09229   0.09432   0.09525   0.09639   0.10348
     Eigenvalues ---    0.10919   0.12104   0.12338   0.12624   0.12855
     Eigenvalues ---    0.12902   0.13014   0.13106   0.14324   0.14823
     Eigenvalues ---    0.14886   0.15793   0.15915   0.15968   0.15984
     Eigenvalues ---    0.15987   0.15994   0.15995   0.15998   0.16000
     Eigenvalues ---    0.16001   0.16003   0.16005   0.16009   0.16021
     Eigenvalues ---    0.16030   0.16042   0.16074   0.16113   0.16132
     Eigenvalues ---    0.16372   0.16471   0.17480   0.17931   0.19707
     Eigenvalues ---    0.21119   0.21911   0.22265   0.22478   0.22662
     Eigenvalues ---    0.22942   0.22951   0.23046   0.23273   0.23774
     Eigenvalues ---    0.24417   0.24749   0.24854   0.25198   0.25431
     Eigenvalues ---    0.28002   0.28754   0.29201   0.29520   0.30025
     Eigenvalues ---    0.30995   0.31490   0.32226   0.33331   0.33505
     Eigenvalues ---    0.35140   0.36682   0.37142   0.37190   0.37208
     Eigenvalues ---    0.37220   0.37226   0.37227   0.37229   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37231
     Eigenvalues ---    0.37232   0.37232   0.37233   0.37237   0.37238
     Eigenvalues ---    0.37254   0.37267   0.37278   0.37298   0.37321
     Eigenvalues ---    0.37388   0.37478   0.37681   0.38842   0.43202
     Eigenvalues ---    0.43733   0.43873   0.46946   0.47014   0.47255
     Eigenvalues ---    0.47688   0.47695   0.47703   0.50479   0.50819
     Eigenvalues ---    0.51037   0.57059   0.58263   0.58602   0.59743
     Eigenvalues ---    0.59845   0.59999   0.73398   0.738671000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37   36   35
 RFO step:  Lambda=-1.05133359D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.51111   -0.23555   -0.66519    0.44909   -0.05947
 Iteration  1 RMS(Cart)=  0.00175152 RMS(Int)=  0.00000206
 Iteration  2 RMS(Cart)=  0.00000196 RMS(Int)=  0.00000169
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000169
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041  -0.00001   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069   0.00001   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175   0.00001   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799   0.00000   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808   0.00001   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547  -0.00001   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345   0.00000   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351  -0.00001   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787  -0.00001   0.00000   0.00000   0.00000   3.83787
   X21       10.66071   0.00000   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708   0.00001   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703  -0.00002   0.00000   0.00000   0.00000   4.16703
    R1        2.93987  -0.00001   0.00000   0.00000   0.00000   2.93987
    R2        2.07183   0.00000   0.00000   0.00001   0.00001   2.07184
    R3        2.06756   0.00000  -0.00001  -0.00001  -0.00002   2.06755
    R4        2.07480   0.00000   0.00000   0.00000   0.00000   2.07479
    R5        2.84112  -0.00001   0.00000   0.00001   0.00001   2.84112
    R6        2.06992   0.00000   0.00000  -0.00001  -0.00001   2.06991
    R7        2.07708   0.00000   0.00001  -0.00001   0.00000   2.07709
    R8        2.61749  -0.00002   0.00000  -0.00002  -0.00002   2.61747
    R9        2.65437   0.00002  -0.00003   0.00003   0.00000   2.65437
   R10        2.65616   0.00000  -0.00001   0.00000  -0.00001   2.65615
   R11        2.04058   0.00001   0.00002   0.00001   0.00003   2.04061
   R12        2.58957   0.00000   0.00008  -0.00003   0.00005   2.58963
   R13        1.91363   0.00000   0.00000   0.00000   0.00000   1.91363
   R14        2.54046   0.00000  -0.00003   0.00000  -0.00002   2.54043
   R15        2.03557   0.00000  -0.00001   0.00000  -0.00001   2.03557
   R16        3.84143   0.00002   0.00039  -0.00001   0.00038   3.84181
   R17        2.91943   0.00002  -0.00003   0.00006   0.00002   2.91946
   R18        2.07492   0.00001   0.00002   0.00001   0.00003   2.07495
   R19        2.07506   0.00001  -0.00001   0.00001   0.00000   2.07506
   R20        2.07447   0.00002   0.00005   0.00000   0.00005   2.07452
   R21        2.93803   0.00001   0.00004   0.00002   0.00006   2.93809
   R22        2.07502   0.00000   0.00000  -0.00001  -0.00001   2.07501
   R23        2.07515  -0.00001   0.00002  -0.00002   0.00000   2.07516
   R24        2.86034   0.00000  -0.00001   0.00001  -0.00001   2.86033
   R25        2.06853   0.00000   0.00002  -0.00001   0.00001   2.06854
   R26        2.07213   0.00000  -0.00001  -0.00001  -0.00002   2.07211
   R27        2.56623   0.00002  -0.00019   0.00009  -0.00010   2.56612
   R28        2.38074  -0.00001  -0.00001  -0.00003  -0.00004   2.38070
   R29        2.00361   0.00005   0.00029   0.00002   0.00031   2.00392
   R30        4.81131   0.00000  -0.00173   0.00375   0.00202   4.81333
   R31        2.93713   0.00002  -0.00003   0.00006   0.00003   2.93715
   R32        2.07175   0.00001   0.00001   0.00001   0.00002   2.07177
   R33        2.07166   0.00001   0.00002   0.00000   0.00002   2.07167
   R34        2.07422   0.00001   0.00002   0.00001   0.00004   2.07426
   R35        2.84137   0.00001   0.00001  -0.00001  -0.00001   2.84136
   R36        2.07084   0.00000   0.00000  -0.00002  -0.00002   2.07082
   R37        2.07696   0.00000   0.00000  -0.00001  -0.00001   2.07695
   R38        2.61735   0.00001   0.00000   0.00000   0.00000   2.61735
   R39        2.65309  -0.00002  -0.00001  -0.00002  -0.00003   2.65307
   R40        2.65217   0.00000   0.00002   0.00002   0.00004   2.65222
   R41        2.03630   0.00001   0.00004   0.00001   0.00006   2.03635
   R42        2.59233   0.00000   0.00003  -0.00003   0.00000   2.59233
   R43        1.91346   0.00000   0.00000   0.00000  -0.00001   1.91345
   R44        2.53701   0.00000  -0.00001   0.00001  -0.00001   2.53700
   R45        2.03545   0.00000  -0.00001   0.00000  -0.00001   2.03544
   R46        3.89389  -0.00001  -0.00003   0.00001  -0.00003   3.89386
   R47        2.91562   0.00002  -0.00001   0.00002   0.00001   2.91563
   R48        2.07287   0.00001   0.00003   0.00001   0.00003   2.07290
   R49        2.07298   0.00000   0.00001  -0.00001   0.00000   2.07298
   R50        2.06934   0.00000   0.00000   0.00000   0.00000   2.06935
   R51        2.84237   0.00002   0.00001   0.00001   0.00002   2.84239
   R52        2.07863   0.00000  -0.00001  -0.00001  -0.00002   2.07861
   R53        2.07861  -0.00001   0.00000  -0.00002  -0.00002   2.07859
   R54        2.61963   0.00000  -0.00004   0.00000  -0.00004   2.61959
   R55        2.65244   0.00000   0.00003  -0.00002   0.00002   2.65246
   R56        2.65125   0.00001   0.00003  -0.00001   0.00002   2.65127
   R57        2.03538   0.00000   0.00000   0.00000   0.00000   2.03538
   R58        2.59157   0.00000   0.00002  -0.00002   0.00000   2.59156
   R59        1.91496   0.00000   0.00000   0.00000   0.00000   1.91496
   R60        2.53523   0.00000  -0.00003   0.00001  -0.00002   2.53521
   R61        2.03832   0.00000   0.00000   0.00000   0.00000   2.03833
   R62        3.82229   0.00001   0.00000   0.00006   0.00006   3.82234
   R63        1.85677  -0.00001   0.00010  -0.00019  -0.00009   1.85668
   R64        2.76238  -0.00007  -0.00116   0.00017  -0.00099   2.76138
   R65        3.55703  -0.00001  -0.00012   0.00007  -0.00005   3.55698
    A1        1.92153   0.00000  -0.00005   0.00002  -0.00003   1.92150
    A2        1.93284   0.00000   0.00002  -0.00001   0.00001   1.93285
    A3        1.94609   0.00001   0.00000   0.00002   0.00002   1.94610
    A4        1.88999   0.00000   0.00001  -0.00001   0.00000   1.88999
    A5        1.88180   0.00000   0.00004  -0.00002   0.00002   1.88182
    A6        1.88986   0.00000  -0.00001  -0.00001  -0.00002   1.88984
    A7        1.96456   0.00001   0.00009   0.00002   0.00012   1.96467
    A8        1.90729   0.00000  -0.00003   0.00001  -0.00002   1.90727
    A9        1.91450   0.00000  -0.00005  -0.00001  -0.00005   1.91444
   A10        1.88653   0.00000   0.00004  -0.00002   0.00002   1.88655
   A11        1.92735  -0.00001  -0.00010   0.00000  -0.00010   1.92724
   A12        1.86039   0.00000   0.00004   0.00000   0.00004   1.86043
   A13        2.28702   0.00001   0.00005   0.00004   0.00009   2.28711
   A14        2.15869  -0.00001  -0.00006  -0.00002  -0.00008   2.15861
   A15        1.83400   0.00000   0.00002  -0.00001   0.00002   1.83401
   A16        1.90863   0.00000  -0.00002   0.00000  -0.00002   1.90862
   A17        2.23712  -0.00001   0.00006  -0.00005   0.00001   2.23713
   A18        2.13698   0.00000  -0.00004   0.00005   0.00001   2.13699
   A19        1.90251  -0.00001  -0.00002   0.00001  -0.00001   1.90250
   A20        2.18808   0.00000   0.00000  -0.00001   0.00000   2.18808
   A21        2.19239   0.00001   0.00000   0.00000   0.00001   2.19240
   A22        1.91086   0.00000  -0.00003   0.00000  -0.00003   1.91083
   A23        2.17155   0.00000  -0.00006   0.00000  -0.00006   2.17149
   A24        2.20075   0.00000   0.00009   0.00000   0.00009   2.20084
   A25        1.86853   0.00000   0.00004   0.00000   0.00004   1.86857
   A26        2.12994   0.00004   0.00040   0.00010   0.00050   2.13044
   A27        2.22997  -0.00004  -0.00021  -0.00006  -0.00026   2.22971
   A28        1.93542   0.00000   0.00006   0.00000   0.00005   1.93547
   A29        1.93028   0.00000   0.00004  -0.00002   0.00002   1.93030
   A30        1.94473   0.00000  -0.00004  -0.00001  -0.00004   1.94469
   A31        1.88433   0.00000   0.00000  -0.00001  -0.00002   1.88432
   A32        1.88290   0.00000  -0.00005   0.00004  -0.00001   1.88289
   A33        1.88399   0.00000  -0.00001   0.00000  -0.00001   1.88399
   A34        1.97729  -0.00001   0.00001  -0.00004  -0.00003   1.97727
   A35        1.91322   0.00000   0.00012  -0.00006   0.00006   1.91328
   A36        1.91716   0.00000  -0.00003   0.00002  -0.00002   1.91714
   A37        1.88560   0.00001  -0.00010   0.00004  -0.00006   1.88554
   A38        1.89956   0.00000   0.00000   0.00002   0.00002   1.89958
   A39        1.86759   0.00000   0.00000   0.00003   0.00002   1.86761
   A40        1.93554   0.00000  -0.00001  -0.00001  -0.00003   1.93551
   A41        1.92863   0.00000  -0.00009   0.00004  -0.00005   1.92858
   A42        1.90984   0.00000  -0.00002   0.00001  -0.00001   1.90983
   A43        1.88328   0.00000   0.00003   0.00001   0.00004   1.88332
   A44        1.90613   0.00000   0.00001  -0.00007  -0.00006   1.90607
   A45        1.89984   0.00000   0.00008   0.00002   0.00010   1.89994
   A46        1.99000   0.00000   0.00010  -0.00006   0.00004   1.99005
   A47        2.16153   0.00001   0.00000   0.00005   0.00006   2.16159
   A48        2.12983   0.00000  -0.00009  -0.00003  -0.00012   2.12970
   A49        1.95208   0.00000  -0.00011   0.00006  -0.00006   1.95202
   A50        1.76396   0.00000   0.00004  -0.00022  -0.00018   1.76378
   A51        1.93214   0.00000   0.00003   0.00000   0.00003   1.93217
   A52        1.92363   0.00000   0.00004   0.00000   0.00003   1.92366
   A53        1.94680   0.00000   0.00001   0.00000   0.00001   1.94681
   A54        1.88904   0.00000  -0.00001   0.00001   0.00000   1.88903
   A55        1.88674   0.00000  -0.00003   0.00001  -0.00002   1.88672
   A56        1.88369   0.00000  -0.00003  -0.00001  -0.00005   1.88365
   A57        1.96953  -0.00001  -0.00020  -0.00006  -0.00026   1.96927
   A58        1.90692   0.00001   0.00007   0.00002   0.00009   1.90701
   A59        1.91346   0.00000   0.00004   0.00000   0.00004   1.91350
   A60        1.89062   0.00000   0.00001  -0.00003  -0.00002   1.89061
   A61        1.92292   0.00000   0.00006   0.00004   0.00010   1.92302
   A62        1.85676   0.00000   0.00004   0.00002   0.00006   1.85682
   A63        2.29316   0.00001  -0.00004   0.00004  -0.00001   2.29315
   A64        2.15685  -0.00001  -0.00003  -0.00007  -0.00009   2.15675
   A65        1.83130   0.00000   0.00004   0.00002   0.00005   1.83136
   A66        1.91363  -0.00001  -0.00004  -0.00003  -0.00007   1.91356
   A67        2.23839   0.00000   0.00004   0.00000   0.00004   2.23843
   A68        2.12990   0.00000  -0.00001   0.00003   0.00003   2.12993
   A69        1.90083   0.00001  -0.00002   0.00002   0.00000   1.90083
   A70        2.18813   0.00000   0.00001   0.00001   0.00002   2.18814
   A71        2.19369   0.00000   0.00002  -0.00002   0.00000   2.19369
   A72        1.91382   0.00000   0.00000  -0.00002  -0.00002   1.91380
   A73        2.16877   0.00000  -0.00004   0.00001  -0.00002   2.16875
   A74        2.20048   0.00000   0.00004   0.00000   0.00004   2.20052
   A75        1.86502   0.00000   0.00002   0.00002   0.00004   1.86507
   A76        2.12902  -0.00003  -0.00012  -0.00007  -0.00019   2.12882
   A77        2.27338   0.00003   0.00001  -0.00008  -0.00006   2.27333
   A78        1.94326   0.00001  -0.00001   0.00003   0.00002   1.94328
   A79        1.94382  -0.00001  -0.00001  -0.00003  -0.00004   1.94379
   A80        1.92191   0.00000   0.00001  -0.00002  -0.00001   1.92191
   A81        1.89379   0.00000   0.00000   0.00001   0.00001   1.89380
   A82        1.87996  -0.00001  -0.00006  -0.00003  -0.00008   1.87987
   A83        1.87875   0.00000   0.00007   0.00003   0.00010   1.87885
   A84        1.95884   0.00001  -0.00005  -0.00001  -0.00007   1.95877
   A85        1.90930   0.00000   0.00002   0.00003   0.00005   1.90935
   A86        1.90946   0.00000  -0.00003  -0.00002  -0.00005   1.90940
   A87        1.91379  -0.00001   0.00005   0.00002   0.00008   1.91387
   A88        1.91279  -0.00001  -0.00003  -0.00003  -0.00006   1.91273
   A89        1.85686   0.00000   0.00004   0.00002   0.00006   1.85691
   A90        2.29576  -0.00001  -0.00005  -0.00005  -0.00010   2.29566
   A91        2.15857   0.00001   0.00006   0.00002   0.00007   2.15864
   A92        1.82885   0.00000  -0.00001   0.00003   0.00003   1.82887
   A93        1.91356   0.00000   0.00002  -0.00003  -0.00001   1.91355
   A94        2.24603   0.00000  -0.00002   0.00000  -0.00002   2.24600
   A95        2.12357   0.00000   0.00000   0.00004   0.00003   2.12360
   A96        1.90365   0.00000  -0.00001  -0.00002  -0.00003   1.90362
   A97        2.19134   0.00000  -0.00002   0.00003   0.00001   2.19135
   A98        2.18819   0.00000   0.00003  -0.00001   0.00002   2.18821
   A99        1.91198   0.00001   0.00001   0.00001   0.00002   1.91200
   A100       2.17118   0.00000  -0.00001  -0.00002  -0.00003   2.17115
   A101       2.20002   0.00000   0.00000   0.00001   0.00001   2.20003
   A102       1.86673   0.00000  -0.00001   0.00001   0.00000   1.86673
   A103       2.23057   0.00000   0.00002   0.00001   0.00003   2.23060
   A104       2.18587   0.00001  -0.00001  -0.00002  -0.00002   2.18585
   A105       1.76467   0.00002  -0.00037   0.00046   0.00009   1.76476
   A106       2.02124  -0.00005  -0.00029  -0.00040  -0.00069   2.02055
   A107       2.21921   0.00002   0.00041  -0.00007   0.00034   2.21955
   A108       1.90156  -0.00001   0.00045  -0.00108  -0.00064   1.90093
   A109       2.91290   0.00000  -0.00013   0.00055   0.00042   2.91332
   A110       2.17643  -0.00001  -0.00027  -0.00035  -0.00062   2.17581
   A111       1.71954   0.00002  -0.00015   0.00010  -0.00004   1.71950
   A112       1.71051  -0.00001   0.00009   0.00004   0.00013   1.71064
   A113       1.69712  -0.00001  -0.00011   0.00000  -0.00011   1.69701
   A114       1.69242   0.00001   0.00028   0.00017   0.00045   1.69287
   A115       2.55664   0.00000   0.00003  -0.00015  -0.00011   2.55653
    D1        3.11829   0.00000  -0.00011   0.00008  -0.00003   3.11826
    D2        1.02210   0.00000  -0.00021   0.00009  -0.00011   1.02199
    D3       -1.01157   0.00000  -0.00021   0.00009  -0.00012  -1.01169
    D4        1.02866   0.00000  -0.00010   0.00008  -0.00002   1.02864
    D5       -1.06753   0.00000  -0.00020   0.00009  -0.00010  -1.06763
    D6       -3.10120   0.00000  -0.00020   0.00009  -0.00011  -3.10131
    D7       -1.07700   0.00000  -0.00010   0.00009  -0.00001  -1.07701
    D8        3.10999   0.00000  -0.00019   0.00009  -0.00010   3.10990
    D9        1.07633   0.00000  -0.00019   0.00009  -0.00010   1.07622
   D10       -1.62719  -0.00001   0.00056  -0.00096  -0.00040  -1.62759
   D11        1.41093   0.00000   0.00083  -0.00079   0.00005   1.41098
   D12        0.48094  -0.00001   0.00061  -0.00095  -0.00034   0.48060
   D13       -2.76412   0.00000   0.00088  -0.00078   0.00011  -2.76401
   D14        2.50984  -0.00001   0.00062  -0.00096  -0.00034   2.50950
   D15       -0.73522   0.00000   0.00090  -0.00079   0.00011  -0.73511
   D16        3.03480   0.00000   0.00021   0.00010   0.00031   3.03511
   D17       -0.13916   0.00001   0.00040   0.00027   0.00068  -0.13848
   D18       -0.01767   0.00000  -0.00002  -0.00005  -0.00007  -0.01774
   D19        3.09156   0.00001   0.00017   0.00013   0.00030   3.09186
   D20       -3.05304   0.00000  -0.00026  -0.00001  -0.00027  -3.05331
   D21        0.10887   0.00000   0.00027  -0.00008   0.00018   0.10905
   D22        0.00778   0.00000  -0.00004   0.00013   0.00009   0.00786
   D23       -3.11350   0.00001   0.00049   0.00005   0.00054  -3.11296
   D24        0.02136   0.00000   0.00008  -0.00005   0.00003   0.02139
   D25       -2.79557   0.00001  -0.00053  -0.00016  -0.00069  -2.79626
   D26       -3.09008  -0.00001  -0.00010  -0.00021  -0.00031  -3.09040
   D27        0.37617   0.00000  -0.00071  -0.00032  -0.00103   0.37514
   D28        0.00540   0.00000   0.00009  -0.00017  -0.00007   0.00533
   D29       -3.12992   0.00000  -0.00002  -0.00008  -0.00010  -3.13002
   D30        3.12661  -0.00001  -0.00044  -0.00009  -0.00053   3.12609
   D31       -0.00871   0.00000  -0.00055  -0.00001  -0.00056  -0.00926
   D32       -0.01620   0.00000  -0.00010   0.00013   0.00003  -0.01617
   D33        2.77627   0.00001   0.00071   0.00029   0.00099   2.77726
   D34        3.11899   0.00000   0.00001   0.00005   0.00006   3.11905
   D35       -0.37173   0.00001   0.00082   0.00020   0.00102  -0.37071
   D36        1.25671   0.00002   0.00107   0.00047   0.00154   1.25825
   D37        3.08920   0.00001   0.00072   0.00043   0.00116   3.09036
   D38       -0.56306   0.00001   0.00074   0.00034   0.00108  -0.56198
   D39       -1.48884   0.00001   0.00024   0.00032   0.00056  -1.48828
   D40        0.34366   0.00000  -0.00010   0.00028   0.00018   0.34384
   D41        2.97458   0.00001  -0.00009   0.00019   0.00010   2.97468
   D42       -0.96508   0.00000   0.00109  -0.00045   0.00064  -0.96444
   D43        1.14244   0.00000   0.00106  -0.00047   0.00059   1.14303
   D44       -3.09338   0.00000   0.00111  -0.00046   0.00064  -3.09274
   D45       -3.05499   0.00000   0.00103  -0.00042   0.00061  -3.05438
   D46       -0.94747   0.00000   0.00100  -0.00044   0.00056  -0.94691
   D47        1.09989   0.00000   0.00105  -0.00043   0.00061   1.10050
   D48        1.13260   0.00000   0.00104  -0.00040   0.00064   1.13323
   D49       -3.04307   0.00000   0.00101  -0.00042   0.00058  -3.04249
   D50       -0.99570   0.00000   0.00106  -0.00042   0.00064  -0.99507
   D51       -0.93912   0.00000   0.00034  -0.00049  -0.00014  -0.93926
   D52        1.14847  -0.00001   0.00031  -0.00045  -0.00014   1.14833
   D53       -3.04299   0.00000   0.00035  -0.00039  -0.00004  -3.04303
   D54       -3.06220   0.00000   0.00025  -0.00041  -0.00016  -3.06235
   D55       -0.97460   0.00000   0.00022  -0.00038  -0.00016  -0.97476
   D56        1.11712   0.00001   0.00026  -0.00032  -0.00006   1.11706
   D57        1.19898  -0.00001   0.00031  -0.00047  -0.00016   1.19881
   D58       -2.99661  -0.00001   0.00028  -0.00044  -0.00016  -2.99678
   D59       -0.90489   0.00000   0.00031  -0.00038  -0.00007  -0.90496
   D60       -1.16251   0.00000  -0.00071   0.00021  -0.00050  -1.16300
   D61        1.91519  -0.00001  -0.00052  -0.00038  -0.00090   1.91429
   D62        3.00614   0.00000  -0.00061   0.00017  -0.00045   3.00569
   D63       -0.19935  -0.00001  -0.00042  -0.00043  -0.00085  -0.20020
   D64        0.94356   0.00000  -0.00074   0.00017  -0.00056   0.94300
   D65       -2.26193  -0.00001  -0.00054  -0.00042  -0.00096  -2.26290
   D66        3.05358   0.00000   0.00057  -0.00001   0.00056   3.05414
   D67       -0.02542   0.00001   0.00038   0.00057   0.00095  -0.02447
   D68       -3.11343   0.00000  -0.00016   0.00015  -0.00001  -3.11343
   D69       -0.04069  -0.00001   0.00006  -0.00049  -0.00043  -0.04112
   D70       -0.55253   0.00000  -0.00269  -0.00227  -0.00495  -0.55748
   D71        0.39373   0.00000  -0.00035   0.00031  -0.00004   0.39369
   D72       -1.03728   0.00000  -0.00014   0.00033   0.00019  -1.03709
   D73        1.06706   0.00000  -0.00021   0.00028   0.00007   1.06713
   D74        3.09556   0.00000  -0.00010   0.00032   0.00022   3.09578
   D75       -3.12664   0.00000  -0.00017   0.00033   0.00016  -3.12648
   D76       -1.02230   0.00000  -0.00023   0.00027   0.00003  -1.02226
   D77        1.00620   0.00000  -0.00012   0.00031   0.00019   1.00639
   D78        1.06442   0.00000  -0.00015   0.00034   0.00019   1.06462
   D79       -3.11442   0.00000  -0.00022   0.00028   0.00007  -3.11436
   D80       -1.08593   0.00000  -0.00011   0.00032   0.00022  -1.08571
   D81        1.57524   0.00000   0.00005   0.00123   0.00127   1.57651
   D82       -1.49029   0.00001   0.00075   0.00153   0.00227  -1.48801
   D83       -0.53839   0.00000   0.00008   0.00126   0.00133  -0.53705
   D84        2.67927   0.00000   0.00078   0.00155   0.00233   2.68160
   D85       -2.56286   0.00000  -0.00001   0.00122   0.00121  -2.56164
   D86        0.65480   0.00000   0.00070   0.00152   0.00221   0.65701
   D87       -3.06209   0.00000   0.00077   0.00018   0.00095  -3.06114
   D88        0.13334   0.00001   0.00081   0.00018   0.00098   0.13432
   D89        0.01393   0.00000   0.00016  -0.00008   0.00008   0.01401
   D90       -3.07382   0.00001   0.00020  -0.00008   0.00012  -3.07370
   D91        3.07757   0.00000  -0.00068  -0.00031  -0.00099   3.07658
   D92       -0.09750   0.00000  -0.00033  -0.00023  -0.00056  -0.09806
   D93       -0.00499   0.00000  -0.00013  -0.00008  -0.00021  -0.00520
   D94        3.10313   0.00000   0.00022   0.00000   0.00022   3.10335
   D95       -0.01796   0.00001  -0.00013   0.00022   0.00008  -0.01788
   D96        2.95185   0.00001  -0.00052  -0.00051  -0.00103   2.95083
   D97        3.07376   0.00000  -0.00017   0.00022   0.00005   3.07381
   D98       -0.23961   0.00001  -0.00056  -0.00050  -0.00106  -0.24067
   D99       -0.00615   0.00001   0.00005   0.00022   0.00027  -0.00588
   D100       3.12002  -0.00001  -0.00020  -0.00006  -0.00025   3.11977
   D101      -3.11413   0.00000  -0.00030   0.00014  -0.00016  -3.11429
   D102       0.01204  -0.00001  -0.00055  -0.00014  -0.00069   0.01135
   D103       0.01458  -0.00001   0.00005  -0.00027  -0.00021   0.01436
   D104      -2.93587  -0.00001   0.00049   0.00054   0.00103  -2.93484
   D105      -3.11125   0.00000   0.00031   0.00002   0.00032  -3.11092
   D106       0.22149   0.00000   0.00074   0.00082   0.00157   0.22306
   D107      -0.97722  -0.00001  -0.00124  -0.00046  -0.00170  -0.97892
   D108      -2.82105  -0.00001  -0.00088  -0.00048  -0.00136  -2.82241
   D109       0.85172  -0.00001  -0.00100  -0.00039  -0.00139   0.85033
   D110       1.94833   0.00000  -0.00172  -0.00136  -0.00308   1.94525
   D111       0.10451  -0.00001  -0.00136  -0.00137  -0.00274   0.10177
   D112      -2.50591  -0.00001  -0.00148  -0.00129  -0.00277  -2.50869
   D113      -1.05488   0.00000   0.00003   0.00032   0.00035  -1.05453
   D114       3.09999   0.00000  -0.00002   0.00028   0.00026   3.10024
   D115       1.07229   0.00000  -0.00006   0.00025   0.00019   1.07248
   D116       1.06141   0.00000   0.00001   0.00034   0.00035   1.06176
   D117      -1.06691   0.00000  -0.00004   0.00030   0.00026  -1.06665
   D118      -3.09461   0.00000  -0.00008   0.00027   0.00019  -3.09442
   D119      -3.13890   0.00000   0.00010   0.00035   0.00044  -3.13845
   D120       1.01596   0.00000   0.00005   0.00030   0.00035   1.01632
   D121      -1.01173   0.00000   0.00001   0.00028   0.00029  -1.01145
   D122      -0.02864   0.00001   0.00187   0.00072   0.00259  -0.02605
   D123       3.10970   0.00001   0.00136   0.00039   0.00175   3.11145
   D124       2.09712   0.00001   0.00190   0.00077   0.00267   2.09979
   D125      -1.04773   0.00001   0.00139   0.00044   0.00183  -1.04590
   D126      -2.15390   0.00001   0.00196   0.00078   0.00274  -2.15116
   D127       0.98443   0.00001   0.00145   0.00045   0.00191   0.98634
   D128       3.13872  -0.00001  -0.00061  -0.00018  -0.00079   3.13793
   D129       0.00600  -0.00001  -0.00060  -0.00034  -0.00094   0.00506
   D130      -0.00007  -0.00001  -0.00017   0.00010  -0.00007  -0.00014
   D131      -3.13279  -0.00001  -0.00016  -0.00006  -0.00022  -3.13301
   D132      -3.13942   0.00000   0.00051   0.00018   0.00069  -3.13873
   D133      -0.00014   0.00000   0.00039   0.00015   0.00054   0.00040
   D134      -0.00035   0.00000   0.00011  -0.00007   0.00004  -0.00031
   D135       3.13893   0.00000   0.00000  -0.00010  -0.00011   3.13882
   D136       0.00047   0.00001   0.00016  -0.00010   0.00007   0.00054
   D137      -3.13639  -0.00001  -0.00026  -0.00005  -0.00031  -3.13670
   D138       3.13393   0.00001   0.00016   0.00005   0.00020   3.13413
   D139      -0.00293  -0.00001  -0.00027   0.00010  -0.00017  -0.00310
   D140       0.00067   0.00000  -0.00002   0.00001   0.00000   0.00066
   D141       3.14014   0.00000   0.00022  -0.00011   0.00011   3.14026
   D142      -3.13862   0.00000   0.00010   0.00005   0.00015  -3.13847
   D143       0.00085   0.00000   0.00034  -0.00008   0.00026   0.00112
   D144      -0.00069   0.00000  -0.00009   0.00005  -0.00004  -0.00073
   D145       3.13632   0.00001   0.00033   0.00000   0.00033   3.13665
   D146      -3.14012   0.00000  -0.00033   0.00017  -0.00016  -3.14028
   D147      -0.00311   0.00001   0.00008   0.00013   0.00021  -0.00291
   D148      -1.24672   0.00002   0.00048   0.00041   0.00089  -1.24583
   D149       0.96669   0.00001   0.00013   0.00007   0.00020   0.96689
   D150       2.96353   0.00001   0.00052   0.00029   0.00081   2.96434
   D151       1.90041   0.00000  -0.00002   0.00047   0.00045   1.90087
   D152      -2.16936  -0.00001  -0.00037   0.00013  -0.00024  -2.16960
   D153      -0.17252  -0.00001   0.00002   0.00035   0.00037  -0.17215
   D154      -0.40063   0.00000   0.00006   0.00001   0.00007  -0.40056
   D155       2.06259   0.00001   0.00001   0.00001   0.00001   2.06260
   D156       0.93696  -0.00001   0.00215   0.00244   0.00459   0.94154
   D157      -1.41685   0.00003   0.00267   0.00258   0.00525  -1.41161
   D158      -0.61397  -0.00001   0.00033  -0.00108  -0.00075  -0.61473
   D159      -2.82372   0.00000   0.00051  -0.00077  -0.00026  -2.82398
   D160       1.46134   0.00001   0.00022  -0.00094  -0.00072   1.46063
   D161       1.64474  -0.00002  -0.00023  -0.00090  -0.00112   1.64361
   D162      -0.56501  -0.00001  -0.00005  -0.00059  -0.00063  -0.56564
   D163      -2.56313   0.00000  -0.00033  -0.00076  -0.00109  -2.56422
         Item               Value     Threshold  Converged?
 Maximum Force            0.000071     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.009188     0.001800     NO 
 RMS     Displacement     0.001753     0.001200     NO 
 Predicted change in Energy=-3.431293D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.755022   -2.926414    3.048243
      2          6           0       -2.325961   -3.746645    1.797894
      3          6           0       -1.141044   -3.146885    1.093164
      4          6           0       -1.067250   -2.258332    0.033187
      5          7           0        0.187728   -3.329129    1.510470
      6          6           0        1.010698   -2.563722    0.726387
      7          7           0        0.273433   -1.890427   -0.173815
      8          6           0       -4.372370   -0.065960    1.123395
      9          6           0       -5.059397    0.872862    0.106856
     10          6           0       -5.130212    0.278758   -1.328183
     11          6           0       -3.757618   -0.144394   -1.805661
     12          8           0       -2.894479    0.887387   -1.991145
     13          8           0       -3.405429   -1.344862   -1.953884
     14          6           0       -1.589075    3.968690    2.839453
     15          6           0       -1.477087    4.302527    1.325589
     16          6           0       -0.506212    3.411231    0.601875
     17          6           0       -0.683576    2.201304   -0.048481
     18          7           0        0.874865    3.655941    0.540242
     19          6           0        1.481413    2.617201   -0.119275
     20          7           0        0.558811    1.710864   -0.479445
     21          6           0        5.760957    0.226205    2.231417
     22          6           0        6.112691   -0.178669    0.784747
     23          6           0        4.892719   -0.287363   -0.088329
     24          6           0        3.545428   -0.116415    0.189542
     25          7           0        4.939100   -0.606137   -1.454485
     26          6           0        3.662299   -0.620671   -1.954782
     27          7           0        2.793324   -0.325456   -0.976234
     28          1           0       -3.634226   -3.384936    3.515989
     29          1           0       -3.010696   -1.899845    2.769244
     30          1           0       -1.955261   -2.890065    3.799585
     31          1           0       -3.159357   -3.786690    1.088218
     32          1           0       -2.113052   -4.784389    2.090945
     33          1           0       -1.870503   -1.895119   -0.590456
     34          1           0        0.488490   -3.942838    2.257705
     35          1           0        2.082558   -2.524357    0.825746
     36          1           0       -4.860782   -1.049218    1.140552
     37          1           0       -4.424985    0.356023    2.135783
     38          1           0       -3.314008   -0.219583    0.875584
     39          1           0       -6.084486    1.087051    0.437049
     40          1           0       -4.527511    1.832768    0.067374
     41          1           0       -5.779417   -0.602371   -1.346681
     42          1           0       -5.534886    1.031647   -2.015011
     43          1           0       -1.919441    2.933457    2.984689
     44          1           0       -2.317304    4.631880    3.320803
     45          1           0       -0.626792    4.094708    3.352255
     46          1           0       -2.461534    4.191737    0.857146
     47          1           0       -1.190689    5.356163    1.199934
     48          1           0       -1.606859    1.690605   -0.267427
     49          1           0        1.340485    4.480952    0.897763
     50          1           0        2.537768    2.562215   -0.322391
     51          1           0        5.262211    1.202697    2.262622
     52          1           0        5.105753   -0.514749    2.705807
     53          1           0        6.672138    0.298146    2.834502
     54          1           0        6.647755   -1.139667    0.794170
     55          1           0        6.807459    0.559298    0.357464
     56          1           0        3.078610    0.143724    1.124689
     57          1           0        5.780259   -0.793468   -1.987625
     58          1           0        3.412621   -0.836580   -2.981670
     59          8           0       -0.663106   -0.178512   -2.395315
     60          1           0       -0.986228   -1.056058   -2.696710
     61          1           0       -1.921828    0.547797   -2.242414
     62         29           0        0.785818   -0.208361   -1.194201
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1708906      0.0990329      0.0836742
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.2492521802 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20472 LenP2D=   77540.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.51D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000123    0.000013    0.000029 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96882233     A.U. after   13 cycles
            NFock= 13  Conv=0.66D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20472 LenP2D=   77540.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001265   -0.000007453    0.000005671
      3        6          -0.000025113    0.000013128   -0.000001692
      4        6           0.000012798   -0.000031158   -0.000012957
      5        7           0.000031304    0.000010449    0.000002012
      6        6          -0.000016303   -0.000000973    0.000026503
      7        7          -0.000013273    0.000017340   -0.000020202
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000007325    0.000012696   -0.000018940
     10        6          -0.000003437   -0.000003133   -0.000007327
     11        6          -0.000027926   -0.000011948    0.000032353
     12        8           0.000021190    0.000071012   -0.000008462
     13        8          -0.000007343   -0.000032952    0.000000640
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000734    0.000001528   -0.000018886
     16        6           0.000006501    0.000016534   -0.000001152
     17        6          -0.000001903   -0.000018012   -0.000018089
     18        7          -0.000007208   -0.000015771    0.000019287
     19        6          -0.000009269    0.000027105   -0.000003598
     20        7           0.000025253   -0.000021598    0.000019130
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000009688    0.000001512   -0.000008512
     23        6           0.000019704   -0.000006534   -0.000019806
     24        6          -0.000013595   -0.000000659    0.000000217
     25        7          -0.000010161   -0.000005213    0.000016766
     26        6           0.000006385   -0.000027083    0.000016579
     27        7          -0.000001718    0.000057583   -0.000040942
     28        1          -0.000000281    0.000000433    0.000003069
     29        1          -0.000001794    0.000001088    0.000000008
     30        1          -0.000000455    0.000001504    0.000003260
     31        1          -0.000000669    0.000007565   -0.000002238
     32        1          -0.000002245   -0.000003998   -0.000006239
     33        1          -0.000006709    0.000006163    0.000007856
     34        1          -0.000002562    0.000003920    0.000004280
     35        1           0.000001373   -0.000001261   -0.000004474
     36        1          -0.000009241    0.000002240    0.000001652
     37        1           0.000001583    0.000005098    0.000004541
     38        1          -0.000001528    0.000000498   -0.000003132
     39        1          -0.000000880   -0.000004483    0.000008376
     40        1          -0.000000629   -0.000006096    0.000000616
     41        1           0.000004486    0.000001655    0.000000469
     42        1          -0.000003599    0.000006539   -0.000003157
     43        1          -0.000001242   -0.000005973   -0.000001440
     44        1          -0.000001254   -0.000000793    0.000000524
     45        1           0.000002927    0.000000980   -0.000001613
     46        1          -0.000001611    0.000001060    0.000001767
     47        1           0.000001599   -0.000001093    0.000003193
     48        1           0.000001604    0.000001742    0.000000220
     49        1          -0.000000142    0.000002792   -0.000002502
     50        1          -0.000002092   -0.000001665   -0.000006053
     51        1           0.000002078    0.000000579    0.000005219
     52        1           0.000002402    0.000004244   -0.000001664
     53        1          -0.000001623    0.000004072    0.000001857
     54        1           0.000000811   -0.000000661   -0.000005419
     55        1          -0.000006293    0.000000290   -0.000000103
     56        1           0.000001972   -0.000005695   -0.000000258
     57        1           0.000000210   -0.000003304    0.000000088
     58        1           0.000000008    0.000011788   -0.000004475
     59        8          -0.000053831    0.000106259    0.000007496
     60        1           0.000012675   -0.000053432   -0.000006397
     61        1           0.000052820   -0.000059700   -0.000013429
     62       29           0.000004160   -0.000059002    0.000016919
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000106259 RMS     0.000017236

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000055922 RMS     0.000007873
 Search for a local minimum.
 Step number  40 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39   40
 DE= -6.68D-07 DEPred=-3.43D-07 R= 1.95D+00
 Trust test= 1.95D+00 RLast= 1.42D-02 DXMaxT set to 1.62D+00
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00052   0.00196   0.00221   0.00249   0.00305
     Eigenvalues ---    0.00306   0.00343   0.00393   0.00461   0.00516
     Eigenvalues ---    0.00884   0.01033   0.01208   0.01613   0.01665
     Eigenvalues ---    0.01704   0.01799   0.01890   0.02000   0.02166
     Eigenvalues ---    0.02256   0.02284   0.02332   0.02357   0.02395
     Eigenvalues ---    0.02418   0.02460   0.02557   0.02645   0.02720
     Eigenvalues ---    0.02732   0.02853   0.03026   0.03436   0.03537
     Eigenvalues ---    0.03649   0.03887   0.04015   0.04171   0.04288
     Eigenvalues ---    0.04362   0.04553   0.04663   0.04906   0.05166
     Eigenvalues ---    0.05372   0.05407   0.05453   0.05464   0.05474
     Eigenvalues ---    0.05486   0.05521   0.05563   0.05588   0.05594
     Eigenvalues ---    0.05607   0.06291   0.07890   0.08604   0.08892
     Eigenvalues ---    0.09204   0.09433   0.09518   0.09656   0.10336
     Eigenvalues ---    0.10725   0.12136   0.12353   0.12576   0.12809
     Eigenvalues ---    0.12896   0.12996   0.13099   0.13950   0.14575
     Eigenvalues ---    0.14866   0.15771   0.15916   0.15969   0.15976
     Eigenvalues ---    0.15986   0.15989   0.15995   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16003   0.16004   0.16010   0.16021
     Eigenvalues ---    0.16024   0.16037   0.16072   0.16113   0.16146
     Eigenvalues ---    0.16367   0.16512   0.17470   0.18019   0.19746
     Eigenvalues ---    0.20960   0.21955   0.22259   0.22450   0.22668
     Eigenvalues ---    0.22885   0.22947   0.22980   0.23254   0.23806
     Eigenvalues ---    0.24460   0.24741   0.24965   0.25177   0.25431
     Eigenvalues ---    0.28019   0.28728   0.29195   0.29525   0.30022
     Eigenvalues ---    0.30977   0.31564   0.32227   0.33234   0.33503
     Eigenvalues ---    0.35195   0.36752   0.37145   0.37199   0.37208
     Eigenvalues ---    0.37220   0.37227   0.37228   0.37229   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37231
     Eigenvalues ---    0.37231   0.37233   0.37233   0.37236   0.37242
     Eigenvalues ---    0.37258   0.37268   0.37279   0.37320   0.37367
     Eigenvalues ---    0.37396   0.37462   0.37669   0.38784   0.43205
     Eigenvalues ---    0.43616   0.43882   0.46978   0.47012   0.47252
     Eigenvalues ---    0.47688   0.47695   0.47704   0.50451   0.50791
     Eigenvalues ---    0.51088   0.57057   0.58296   0.58613   0.59782
     Eigenvalues ---    0.59856   0.60034   0.73706   0.752471000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39   38   37   36
 RFO step:  Lambda=-4.92727377D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.31119   -0.04788   -0.40387    0.07454    0.06603
 Iteration  1 RMS(Cart)=  0.00122802 RMS(Int)=  0.00000111
 Iteration  2 RMS(Cart)=  0.00000094 RMS(Int)=  0.00000097
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041  -0.00001   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069   0.00001   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175   0.00001   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799  -0.00001   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808   0.00001   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547  -0.00001   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345   0.00000   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351  -0.00001   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787  -0.00002   0.00000   0.00000   0.00000   3.83787
   X21       10.66071   0.00000   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708   0.00000   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703  -0.00002   0.00000   0.00000   0.00000   4.16703
    R1        2.93987  -0.00001  -0.00001   0.00000  -0.00002   2.93986
    R2        2.07184   0.00000   0.00000   0.00000   0.00001   2.07185
    R3        2.06755   0.00000  -0.00001   0.00001   0.00000   2.06755
    R4        2.07479   0.00000   0.00000   0.00001   0.00001   2.07480
    R5        2.84112  -0.00001  -0.00001   0.00000  -0.00001   2.84111
    R6        2.06991   0.00000   0.00000   0.00000   0.00000   2.06991
    R7        2.07709   0.00000   0.00000   0.00000   0.00001   2.07709
    R8        2.61747   0.00000  -0.00001   0.00001  -0.00001   2.61747
    R9        2.65437   0.00002   0.00001   0.00002   0.00003   2.65440
   R10        2.65615   0.00000  -0.00001   0.00000   0.00000   2.65615
   R11        2.04061   0.00000   0.00002   0.00001   0.00002   2.04064
   R12        2.58963  -0.00002   0.00003  -0.00002   0.00001   2.58963
   R13        1.91363   0.00000   0.00000   0.00000   0.00000   1.91363
   R14        2.54043   0.00001  -0.00001   0.00002   0.00000   2.54044
   R15        2.03557   0.00000   0.00000   0.00000   0.00000   2.03556
   R16        3.84181  -0.00001   0.00027  -0.00013   0.00014   3.84195
   R17        2.91946   0.00001   0.00001   0.00002   0.00003   2.91949
   R18        2.07495   0.00000   0.00002  -0.00001   0.00001   2.07496
   R19        2.07506   0.00001   0.00000   0.00001   0.00001   2.07507
   R20        2.07452   0.00000   0.00004  -0.00003   0.00001   2.07453
   R21        2.93809   0.00000   0.00001   0.00001   0.00002   2.93811
   R22        2.07501   0.00000   0.00000   0.00000   0.00000   2.07501
   R23        2.07516  -0.00001   0.00000   0.00000  -0.00001   2.07515
   R24        2.86033   0.00001  -0.00001   0.00002   0.00001   2.86035
   R25        2.06854   0.00000   0.00001  -0.00001   0.00000   2.06854
   R26        2.07211   0.00001   0.00000   0.00000   0.00000   2.07211
   R27        2.56612   0.00006  -0.00004   0.00008   0.00004   2.56616
   R28        2.38070   0.00003  -0.00002   0.00000  -0.00002   2.38069
   R29        2.00392   0.00002   0.00009   0.00003   0.00012   2.00403
   R30        4.81333   0.00001  -0.00104   0.00328   0.00224   4.81556
   R31        2.93715   0.00001   0.00001   0.00003   0.00004   2.93720
   R32        2.07177   0.00001   0.00001   0.00000   0.00001   2.07178
   R33        2.07167   0.00000   0.00001   0.00000   0.00001   2.07168
   R34        2.07426   0.00000   0.00002   0.00000   0.00002   2.07427
   R35        2.84136   0.00000   0.00001   0.00000   0.00001   2.84137
   R36        2.07082   0.00000   0.00000  -0.00001  -0.00001   2.07082
   R37        2.07695   0.00000  -0.00001   0.00000   0.00000   2.07694
   R38        2.61735   0.00002   0.00001   0.00003   0.00004   2.61739
   R39        2.65307  -0.00001  -0.00003  -0.00001  -0.00003   2.65304
   R40        2.65222   0.00000   0.00000   0.00002   0.00002   2.65223
   R41        2.03635   0.00000   0.00002   0.00000   0.00002   2.03637
   R42        2.59233  -0.00001   0.00002  -0.00001   0.00000   2.59233
   R43        1.91345   0.00000   0.00000   0.00000   0.00000   1.91345
   R44        2.53700   0.00001  -0.00001   0.00002   0.00000   2.53700
   R45        2.03544   0.00000   0.00000   0.00000  -0.00001   2.03544
   R46        3.89386   0.00000  -0.00003   0.00005   0.00002   3.89388
   R47        2.91563   0.00003   0.00003   0.00002   0.00005   2.91568
   R48        2.07290   0.00000   0.00002   0.00000   0.00002   2.07292
   R49        2.07298   0.00000   0.00000   0.00000  -0.00001   2.07297
   R50        2.06935   0.00000   0.00000   0.00000   0.00000   2.06935
   R51        2.84239   0.00001   0.00002   0.00000   0.00003   2.84242
   R52        2.07861   0.00000  -0.00001   0.00000  -0.00001   2.07861
   R53        2.07859   0.00000  -0.00002   0.00001  -0.00001   2.07858
   R54        2.61959   0.00001  -0.00002   0.00002   0.00000   2.61959
   R55        2.65246  -0.00001   0.00001  -0.00002  -0.00001   2.65245
   R56        2.65127   0.00000   0.00002   0.00000   0.00002   2.65129
   R57        2.03538   0.00000   0.00000   0.00000  -0.00001   2.03537
   R58        2.59156   0.00000   0.00000   0.00001   0.00001   2.59157
   R59        1.91496   0.00000   0.00000   0.00000   0.00000   1.91496
   R60        2.53521   0.00000  -0.00002   0.00001  -0.00001   2.53520
   R61        2.03833   0.00000   0.00000   0.00000   0.00000   2.03833
   R62        3.82234   0.00000  -0.00001   0.00001   0.00000   3.82234
   R63        1.85668   0.00005  -0.00001   0.00015   0.00015   1.85683
   R64        2.76138  -0.00005  -0.00015  -0.00011  -0.00026   2.76112
   R65        3.55698   0.00001  -0.00006   0.00010   0.00005   3.55703
    A1        1.92150   0.00000  -0.00002   0.00001  -0.00001   1.92149
    A2        1.93285   0.00000   0.00001   0.00000   0.00001   1.93286
    A3        1.94610   0.00000   0.00002   0.00002   0.00004   1.94614
    A4        1.88999   0.00000   0.00000  -0.00001  -0.00001   1.88998
    A5        1.88182   0.00000   0.00000  -0.00002  -0.00002   1.88180
    A6        1.88984   0.00000  -0.00002   0.00000  -0.00001   1.88983
    A7        1.96467  -0.00001   0.00005  -0.00003   0.00002   1.96470
    A8        1.90727   0.00000  -0.00002   0.00000  -0.00001   1.90726
    A9        1.91444   0.00000  -0.00001   0.00002   0.00001   1.91446
   A10        1.88655   0.00000   0.00000  -0.00004  -0.00004   1.88652
   A11        1.92724   0.00000  -0.00005   0.00003  -0.00002   1.92722
   A12        1.86043   0.00000   0.00002   0.00001   0.00003   1.86047
   A13        2.28711   0.00000   0.00006   0.00000   0.00006   2.28717
   A14        2.15861   0.00000  -0.00006   0.00001  -0.00005   2.15856
   A15        1.83401   0.00000   0.00001  -0.00001   0.00000   1.83402
   A16        1.90862   0.00000   0.00000   0.00001   0.00001   1.90862
   A17        2.23713  -0.00001   0.00000  -0.00004  -0.00004   2.23709
   A18        2.13699   0.00001   0.00001   0.00004   0.00004   2.13703
   A19        1.90250   0.00000  -0.00002   0.00000  -0.00002   1.90248
   A20        2.18808   0.00000   0.00000  -0.00001  -0.00001   2.18807
   A21        2.19240   0.00000   0.00001   0.00001   0.00002   2.19242
   A22        1.91083   0.00001   0.00000   0.00001   0.00001   1.91085
   A23        2.17149   0.00000  -0.00004   0.00002  -0.00002   2.17147
   A24        2.20084  -0.00001   0.00004  -0.00003   0.00001   2.20085
   A25        1.86857  -0.00001   0.00001  -0.00002  -0.00001   1.86857
   A26        2.13044   0.00002   0.00033   0.00002   0.00035   2.13079
   A27        2.22971  -0.00001  -0.00027   0.00000  -0.00027   2.22944
   A28        1.93547  -0.00001   0.00003  -0.00003   0.00000   1.93547
   A29        1.93030   0.00000   0.00001  -0.00002  -0.00001   1.93029
   A30        1.94469   0.00000  -0.00002   0.00000  -0.00002   1.94467
   A31        1.88432   0.00000  -0.00001   0.00001  -0.00001   1.88431
   A32        1.88289   0.00001  -0.00001   0.00003   0.00002   1.88291
   A33        1.88399   0.00000   0.00000   0.00001   0.00001   1.88400
   A34        1.97727   0.00000  -0.00002   0.00001  -0.00001   1.97725
   A35        1.91328  -0.00001   0.00004  -0.00004   0.00000   1.91328
   A36        1.91714   0.00000  -0.00002  -0.00002  -0.00003   1.91711
   A37        1.88554   0.00001  -0.00002   0.00004   0.00002   1.88556
   A38        1.89958   0.00000   0.00000  -0.00001  -0.00002   1.89956
   A39        1.86761   0.00000   0.00003   0.00002   0.00005   1.86766
   A40        1.93551  -0.00001  -0.00002  -0.00004  -0.00006   1.93545
   A41        1.92858   0.00000  -0.00002  -0.00001  -0.00003   1.92855
   A42        1.90983   0.00000   0.00000   0.00000   0.00000   1.90983
   A43        1.88332   0.00000   0.00002  -0.00001   0.00000   1.88332
   A44        1.90607   0.00001  -0.00001   0.00004   0.00003   1.90610
   A45        1.89994   0.00000   0.00005   0.00001   0.00006   1.90001
   A46        1.99005   0.00000   0.00001  -0.00002  -0.00001   1.99003
   A47        2.16159   0.00000   0.00005  -0.00001   0.00004   2.16163
   A48        2.12970   0.00000  -0.00005   0.00004  -0.00002   2.12969
   A49        1.95202  -0.00001  -0.00008   0.00009   0.00000   1.95202
   A50        1.76378  -0.00001   0.00011  -0.00026  -0.00015   1.76363
   A51        1.93217   0.00000   0.00001  -0.00003  -0.00001   1.93216
   A52        1.92366   0.00000   0.00002   0.00001   0.00003   1.92369
   A53        1.94681   0.00000  -0.00002   0.00000  -0.00002   1.94679
   A54        1.88903   0.00000   0.00000   0.00001   0.00001   1.88904
   A55        1.88672   0.00000  -0.00001   0.00001   0.00000   1.88672
   A56        1.88365   0.00000   0.00000   0.00000  -0.00001   1.88364
   A57        1.96927   0.00000  -0.00014   0.00001  -0.00013   1.96915
   A58        1.90701   0.00000   0.00005   0.00000   0.00005   1.90706
   A59        1.91350   0.00000   0.00001  -0.00004  -0.00002   1.91348
   A60        1.89061   0.00000   0.00003  -0.00001   0.00003   1.89064
   A61        1.92302   0.00000   0.00002   0.00001   0.00004   1.92306
   A62        1.85682   0.00000   0.00003   0.00002   0.00005   1.85687
   A63        2.29315   0.00001  -0.00002   0.00007   0.00004   2.29319
   A64        2.15675  -0.00001  -0.00002  -0.00006  -0.00007   2.15668
   A65        1.83136   0.00000   0.00002  -0.00001   0.00001   1.83137
   A66        1.91356   0.00000  -0.00003   0.00001  -0.00002   1.91354
   A67        2.23843   0.00000   0.00002  -0.00001   0.00001   2.23844
   A68        2.12993   0.00000   0.00001   0.00000   0.00001   2.12994
   A69        1.90083   0.00000   0.00000   0.00000   0.00000   1.90083
   A70        2.18814   0.00000   0.00000   0.00000   0.00000   2.18814
   A71        2.19369   0.00000   0.00000   0.00000   0.00000   2.19369
   A72        1.91380   0.00001  -0.00002   0.00003   0.00001   1.91381
   A73        2.16875   0.00000   0.00000   0.00000   0.00000   2.16875
   A74        2.20052  -0.00001   0.00002  -0.00003  -0.00002   2.20050
   A75        1.86507  -0.00001   0.00002  -0.00004  -0.00001   1.86506
   A76        2.12882  -0.00001  -0.00021   0.00008  -0.00013   2.12869
   A77        2.27333   0.00002   0.00023  -0.00012   0.00012   2.27344
   A78        1.94328   0.00001   0.00002   0.00000   0.00002   1.94330
   A79        1.94379   0.00000  -0.00002   0.00001  -0.00001   1.94378
   A80        1.92191   0.00000   0.00001   0.00000   0.00000   1.92191
   A81        1.89380   0.00000   0.00000   0.00000   0.00000   1.89380
   A82        1.87987  -0.00001  -0.00007   0.00000  -0.00007   1.87980
   A83        1.87885   0.00000   0.00007  -0.00001   0.00005   1.87890
   A84        1.95877   0.00001  -0.00002   0.00000  -0.00002   1.95875
   A85        1.90935   0.00000   0.00002   0.00000   0.00002   1.90937
   A86        1.90940   0.00000  -0.00002   0.00001  -0.00001   1.90939
   A87        1.91387  -0.00001   0.00003   0.00000   0.00002   1.91389
   A88        1.91273  -0.00001  -0.00004  -0.00001  -0.00005   1.91269
   A89        1.85691   0.00000   0.00003   0.00001   0.00004   1.85695
   A90        2.29566   0.00000  -0.00005  -0.00002  -0.00006   2.29560
   A91        2.15864   0.00001   0.00005   0.00003   0.00008   2.15872
   A92        1.82887  -0.00001   0.00000  -0.00001  -0.00002   1.82886
   A93        1.91355   0.00001   0.00001   0.00002   0.00002   1.91357
   A94        2.24600   0.00000  -0.00001  -0.00002  -0.00004   2.24597
   A95        2.12360   0.00000   0.00001   0.00000   0.00001   2.12361
   A96        1.90362   0.00001  -0.00001   0.00001   0.00000   1.90362
   A97        2.19135   0.00000   0.00000   0.00000   0.00000   2.19135
   A98        2.18821   0.00000   0.00001  -0.00001   0.00000   2.18821
   A99        1.91200   0.00000   0.00001   0.00001   0.00002   1.91202
   A100       2.17115   0.00000  -0.00001   0.00000  -0.00001   2.17115
   A101       2.20003   0.00000   0.00000  -0.00001  -0.00001   2.20002
   A102       1.86673  -0.00001  -0.00001  -0.00002  -0.00003   1.86670
   A103       2.23060  -0.00001  -0.00008   0.00002  -0.00006   2.23053
   A104       2.18585   0.00002   0.00009   0.00001   0.00010   2.18594
   A105       1.76476   0.00001  -0.00023   0.00043   0.00019   1.76495
   A106       2.02055  -0.00002  -0.00036  -0.00024  -0.00061   2.01994
   A107       2.21955   0.00000   0.00033  -0.00005   0.00028   2.21982
   A108       1.90093  -0.00001   0.00038  -0.00103  -0.00065   1.90028
   A109       2.91332   0.00001  -0.00016   0.00044   0.00029   2.91360
   A110       2.17581  -0.00001  -0.00044  -0.00013  -0.00057   2.17523
   A111       1.71950   0.00002   0.00002   0.00019   0.00021   1.71971
   A112       1.71064  -0.00001   0.00015  -0.00005   0.00010   1.71074
   A113       1.69701  -0.00001  -0.00010  -0.00005  -0.00015   1.69686
   A114       1.69287   0.00000   0.00011   0.00013   0.00024   1.69312
   A115       2.55653   0.00000   0.00005  -0.00017  -0.00012   2.55641
    D1        3.11826   0.00000   0.00000   0.00006   0.00007   3.11833
    D2        1.02199   0.00000  -0.00002   0.00012   0.00011   1.02209
    D3       -1.01169   0.00000  -0.00003   0.00010   0.00007  -1.01162
    D4        1.02864   0.00000   0.00001   0.00007   0.00008   1.02872
    D5       -1.06763   0.00000  -0.00001   0.00013   0.00012  -1.06752
    D6       -3.10131   0.00000  -0.00003   0.00010   0.00008  -3.10123
    D7       -1.07701   0.00000   0.00001   0.00005   0.00006  -1.07695
    D8        3.10990   0.00000  -0.00002   0.00012   0.00010   3.11000
    D9        1.07622   0.00000  -0.00003   0.00009   0.00006   1.07628
   D10       -1.62759   0.00000  -0.00052  -0.00077  -0.00129  -1.62888
   D11        1.41098   0.00000  -0.00032  -0.00080  -0.00112   1.40986
   D12        0.48060  -0.00001  -0.00051  -0.00080  -0.00131   0.47929
   D13       -2.76401  -0.00001  -0.00031  -0.00084  -0.00115  -2.76516
   D14        2.50950  -0.00001  -0.00051  -0.00080  -0.00131   2.50820
   D15       -0.73511  -0.00001  -0.00031  -0.00083  -0.00114  -0.73625
   D16        3.03511   0.00000   0.00024  -0.00006   0.00017   3.03528
   D17       -0.13848   0.00001   0.00049   0.00011   0.00060  -0.13789
   D18       -0.01774   0.00000   0.00006  -0.00003   0.00003  -0.01770
   D19        3.09186   0.00001   0.00031   0.00014   0.00045   3.09231
   D20       -3.05331   0.00000  -0.00020  -0.00008  -0.00028  -3.05359
   D21        0.10905   0.00000   0.00008  -0.00006   0.00002   0.10907
   D22        0.00786   0.00000  -0.00003  -0.00011  -0.00015   0.00772
   D23       -3.11296   0.00000   0.00024  -0.00009   0.00015  -3.11281
   D24        0.02139   0.00000  -0.00007   0.00016   0.00009   0.02148
   D25       -2.79626   0.00000  -0.00022   0.00016  -0.00006  -2.79632
   D26       -3.09040   0.00000  -0.00030   0.00000  -0.00030  -3.09070
   D27        0.37514   0.00000  -0.00045   0.00000  -0.00045   0.37469
   D28        0.00533   0.00000  -0.00001   0.00022   0.00021   0.00554
   D29       -3.13002   0.00000  -0.00003   0.00009   0.00006  -3.12997
   D30        3.12609   0.00000  -0.00029   0.00020  -0.00009   3.12600
   D31       -0.00926   0.00000  -0.00031   0.00007  -0.00024  -0.00951
   D32       -0.01617   0.00000   0.00005  -0.00023  -0.00019  -0.01636
   D33        2.77726   0.00000   0.00036  -0.00023   0.00013   2.77739
   D34        3.11905   0.00000   0.00007  -0.00010  -0.00003   3.11902
   D35       -0.37071   0.00000   0.00039  -0.00009   0.00029  -0.37041
   D36        1.25825   0.00001   0.00109   0.00029   0.00138   1.25963
   D37        3.09036   0.00000   0.00083   0.00032   0.00115   3.09151
   D38       -0.56198   0.00001   0.00098   0.00020   0.00118  -0.56080
   D39       -1.48828   0.00001   0.00082   0.00029   0.00111  -1.48717
   D40        0.34384   0.00001   0.00055   0.00032   0.00087   0.34471
   D41        2.97468   0.00001   0.00071   0.00020   0.00091   2.97559
   D42       -0.96444  -0.00001   0.00012  -0.00040  -0.00028  -0.96472
   D43        1.14303   0.00000   0.00010  -0.00037  -0.00026   1.14276
   D44       -3.09274   0.00000   0.00015  -0.00038  -0.00022  -3.09296
   D45       -3.05438   0.00000   0.00011  -0.00038  -0.00027  -3.05465
   D46       -0.94691   0.00000   0.00009  -0.00034  -0.00025  -0.94716
   D47        1.10050   0.00000   0.00014  -0.00035  -0.00021   1.10029
   D48        1.13323  -0.00001   0.00011  -0.00038  -0.00027   1.13297
   D49       -3.04249   0.00000   0.00010  -0.00035  -0.00025  -3.04274
   D50       -0.99507   0.00000   0.00015  -0.00036  -0.00021  -0.99528
   D51       -0.93926   0.00000   0.00003   0.00010   0.00014  -0.93913
   D52        1.14833   0.00000   0.00002   0.00005   0.00008   1.14841
   D53       -3.04303   0.00000   0.00007   0.00007   0.00014  -3.04289
   D54       -3.06235   0.00000   0.00001   0.00012   0.00013  -3.06222
   D55       -0.97476   0.00000   0.00001   0.00007   0.00008  -0.97468
   D56        1.11706   0.00000   0.00005   0.00009   0.00014   1.11720
   D57        1.19881   0.00000   0.00000   0.00008   0.00007   1.19889
   D58       -2.99678   0.00000  -0.00001   0.00003   0.00002  -2.99676
   D59       -0.90496   0.00000   0.00003   0.00004   0.00008  -0.90488
   D60       -1.16300   0.00000  -0.00025  -0.00020  -0.00045  -1.16345
   D61        1.91429   0.00000  -0.00019  -0.00003  -0.00022   1.91407
   D62        3.00569   0.00000  -0.00022  -0.00016  -0.00037   3.00532
   D63       -0.20020   0.00000  -0.00016   0.00002  -0.00014  -0.20034
   D64        0.94300   0.00000  -0.00028  -0.00019  -0.00047   0.94253
   D65       -2.26290   0.00000  -0.00022  -0.00002  -0.00024  -2.26313
   D66        3.05414   0.00000   0.00035   0.00021   0.00056   3.05470
   D67       -0.02447   0.00000   0.00028   0.00005   0.00033  -0.02413
   D68       -3.11343  -0.00001   0.00002  -0.00028  -0.00025  -3.11369
   D69       -0.04112   0.00000   0.00009  -0.00010   0.00000  -0.04112
   D70       -0.55748   0.00000  -0.00158  -0.00170  -0.00328  -0.56077
   D71        0.39369   0.00000  -0.00044   0.00021  -0.00023   0.39346
   D72       -1.03709   0.00000   0.00007   0.00007   0.00014  -1.03694
   D73        1.06713   0.00000   0.00006   0.00007   0.00013   1.06725
   D74        3.09578   0.00000   0.00013   0.00007   0.00020   3.09598
   D75       -3.12648   0.00000   0.00005   0.00007   0.00012  -3.12635
   D76       -1.02226   0.00000   0.00004   0.00007   0.00011  -1.02215
   D77        1.00639   0.00000   0.00011   0.00007   0.00018   1.00657
   D78        1.06462   0.00000   0.00005   0.00007   0.00012   1.06474
   D79       -3.11436   0.00000   0.00004   0.00007   0.00011  -3.11425
   D80       -1.08571   0.00000   0.00011   0.00007   0.00018  -1.08553
   D81        1.57651   0.00000  -0.00059   0.00135   0.00076   1.57727
   D82       -1.48801   0.00000  -0.00009   0.00133   0.00124  -1.48678
   D83       -0.53705   0.00000  -0.00060   0.00135   0.00076  -0.53630
   D84        2.68160   0.00000  -0.00009   0.00133   0.00124   2.68284
   D85       -2.56164   0.00000  -0.00066   0.00133   0.00066  -2.56098
   D86        0.65701   0.00000  -0.00016   0.00130   0.00114   0.65816
   D87       -3.06114   0.00000   0.00041   0.00009   0.00050  -3.06064
   D88        0.13432   0.00000   0.00043   0.00001   0.00044   0.13476
   D89        0.01401   0.00000  -0.00003   0.00011   0.00008   0.01410
   D90       -3.07370   0.00000  -0.00001   0.00003   0.00002  -3.07368
   D91        3.07658   0.00001  -0.00035   0.00005  -0.00030   3.07628
   D92       -0.09806   0.00000  -0.00024  -0.00010  -0.00034  -0.09840
   D93       -0.00520   0.00000   0.00004   0.00003   0.00007  -0.00513
   D94        3.10335   0.00000   0.00015  -0.00012   0.00003   3.10338
   D95       -0.01788   0.00000   0.00000  -0.00021  -0.00021  -0.01809
   D96        2.95083   0.00000   0.00028  -0.00060  -0.00032   2.95050
   D97        3.07381   0.00000  -0.00002  -0.00013  -0.00015   3.07366
   D98       -0.24067   0.00000   0.00026  -0.00053  -0.00027  -0.24094
   D99       -0.00588  -0.00001  -0.00004  -0.00016  -0.00020  -0.00608
   D100       3.11977  -0.00001  -0.00021  -0.00009  -0.00031   3.11946
   D101      -3.11429   0.00000  -0.00015  -0.00001  -0.00016  -3.11446
   D102       0.01135   0.00000  -0.00032   0.00005  -0.00027   0.01108
   D103       0.01436   0.00001   0.00002   0.00022   0.00025   0.01461
   D104      -2.93484   0.00000  -0.00023   0.00064   0.00041  -2.93442
   D105      -3.11092   0.00000   0.00020   0.00015   0.00035  -3.11057
   D106       0.22306   0.00000  -0.00005   0.00057   0.00052   0.22358
   D107      -0.97892   0.00000  -0.00046  -0.00037  -0.00083  -0.97975
   D108      -2.82241  -0.00001  -0.00026  -0.00052  -0.00079  -2.82319
   D109       0.85033  -0.00001  -0.00033  -0.00037  -0.00070   0.84963
   D110       1.94525   0.00001  -0.00015  -0.00085  -0.00100   1.94425
   D111       0.10177   0.00000   0.00005  -0.00100  -0.00096   0.10081
   D112      -2.50869   0.00000  -0.00002  -0.00085  -0.00087  -2.50955
   D113      -1.05453   0.00000   0.00010  -0.00014  -0.00003  -1.05456
   D114       3.10024   0.00000   0.00007  -0.00013  -0.00006   3.10018
   D115       1.07248   0.00000   0.00003  -0.00014  -0.00011   1.07236
   D116       1.06176   0.00000   0.00010  -0.00012  -0.00002   1.06174
   D117      -1.06665   0.00000   0.00006  -0.00012  -0.00006  -1.06670
   D118      -3.09442   0.00000   0.00002  -0.00013  -0.00010  -3.09452
   D119      -3.13845   0.00000   0.00017  -0.00013   0.00004  -3.13842
   D120       1.01632   0.00000   0.00013  -0.00013   0.00001   1.01633
   D121      -1.01145   0.00000   0.00010  -0.00014  -0.00004  -1.01149
   D122      -0.02605   0.00000   0.00201  -0.00001   0.00200  -0.02405
   D123       3.11145   0.00001   0.00153   0.00009   0.00162   3.11307
   D124       2.09979   0.00001   0.00205  -0.00001   0.00203   2.10182
   D125      -1.04590   0.00001   0.00156   0.00008   0.00165  -1.04425
   D126      -2.15116   0.00000   0.00207  -0.00001   0.00206  -2.14909
   D127       0.98634   0.00000   0.00159   0.00009   0.00168   0.98802
   D128       3.13793   0.00000  -0.00035  -0.00011  -0.00047   3.13746
   D129       0.00506   0.00000  -0.00056   0.00000  -0.00055   0.00451
   D130      -0.00014   0.00000   0.00006  -0.00020  -0.00014  -0.00027
   D131      -3.13301   0.00000  -0.00014  -0.00008  -0.00022  -3.13323
   D132      -3.13873   0.00000   0.00035   0.00001   0.00036  -3.13837
   D133       0.00040   0.00000   0.00028   0.00002   0.00030   0.00070
   D134      -0.00031   0.00000  -0.00002   0.00009   0.00007  -0.00024
   D135       3.13882   0.00000  -0.00009   0.00010   0.00000   3.13883
   D136       0.00054   0.00000  -0.00008   0.00024   0.00016   0.00070
   D137      -3.13670   0.00000  -0.00059   0.00013  -0.00047  -3.13716
   D138       3.13413   0.00000   0.00010   0.00013   0.00024   3.13437
   D139      -0.00310   0.00000  -0.00041   0.00002  -0.00039  -0.00349
   D140       0.00066   0.00000  -0.00003   0.00006   0.00003   0.00069
   D141       3.14026   0.00000   0.00008  -0.00013  -0.00005   3.14021
   D142      -3.13847   0.00000   0.00004   0.00005   0.00009  -3.13838
   D143       0.00112   0.00000   0.00016  -0.00014   0.00002   0.00114
   D144      -0.00073   0.00000   0.00007  -0.00018  -0.00011  -0.00084
   D145       3.13665   0.00001   0.00057  -0.00007   0.00049   3.13714
   D146      -3.14028   0.00000  -0.00005   0.00001  -0.00004  -3.14032
   D147      -0.00291   0.00001   0.00045   0.00012   0.00057  -0.00234
   D148      -1.24583   0.00001   0.00011   0.00063   0.00074  -1.24509
   D149       0.96689   0.00000  -0.00037   0.00053   0.00015   0.96704
   D150       2.96434   0.00000  -0.00028   0.00055   0.00027   2.96461
   D151       1.90087   0.00000  -0.00049   0.00050   0.00001   1.90087
   D152      -2.16960  -0.00001  -0.00097   0.00039  -0.00058  -2.17018
   D153      -0.17215  -0.00001  -0.00088   0.00042  -0.00046  -0.17261
   D154      -0.40056   0.00000   0.00022  -0.00013   0.00009  -0.40047
   D155       2.06260   0.00000   0.00013   0.00000   0.00013   2.06273
   D156       0.94154   0.00000   0.00102   0.00219   0.00321   0.94476
   D157      -1.41161   0.00001   0.00156   0.00210   0.00367  -1.40794
   D158      -0.61473  -0.00001   0.00006  -0.00082  -0.00076  -0.61549
   D159      -2.82398   0.00000   0.00045  -0.00071  -0.00026  -2.82423
   D160       1.46063   0.00001   0.00041  -0.00068  -0.00027   1.46036
   D161       1.64361   0.00000  -0.00044  -0.00047  -0.00091   1.64270
   D162      -0.56564   0.00000  -0.00005  -0.00035  -0.00040  -0.56604
   D163      -2.56422   0.00001  -0.00008  -0.00033  -0.00041  -2.56463
         Item               Value     Threshold  Converged?
 Maximum Force            0.000056     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.007718     0.001800     NO 
 RMS     Displacement     0.001229     0.001200     NO 
 Predicted change in Energy=-1.791230D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756070   -2.926994    3.047793
      2          6           0       -2.326356   -3.746630    1.797288
      3          6           0       -1.141353   -3.146323    1.093186
      4          6           0       -1.067328   -2.258398    0.032704
      5          7           0        0.187224   -3.327371    1.511691
      6          6           0        1.010293   -2.562021    0.727648
      7          7           0        0.273264   -1.889710   -0.173486
      8          6           0       -4.372687   -0.065968    1.123182
      9          6           0       -5.059481    0.873041    0.106632
     10          6           0       -5.130249    0.279025   -1.328459
     11          6           0       -3.757661   -0.144461   -1.805675
     12          8           0       -2.894386    0.887178   -1.991465
     13          8           0       -3.405632   -1.344995   -1.953675
     14          6           0       -1.588615    3.967881    2.839862
     15          6           0       -1.477021    4.302122    1.326036
     16          6           0       -0.506042    3.411142    0.602061
     17          6           0       -0.683328    2.201642   -0.049150
     18          7           0        0.875136    3.655468    0.541556
     19          6           0        1.481825    2.616978   -0.118227
     20          7           0        0.559241    1.711031   -0.479428
     21          6           0        5.760640    0.223872    2.231815
     22          6           0        6.112764   -0.178890    0.784624
     23          6           0        4.892866   -0.287699   -0.088564
     24          6           0        3.545592   -0.116369    0.189156
     25          7           0        4.939279   -0.606581   -1.454689
     26          6           0        3.662521   -0.620719   -1.955121
     27          7           0        2.793531   -0.325109   -0.976713
     28          1           0       -3.635280   -3.385972    3.515087
     29          1           0       -3.011990   -1.900403    2.769097
     30          1           0       -1.956582   -2.890651    3.799431
     31          1           0       -3.159486   -3.786579    1.087295
     32          1           0       -2.113275   -4.784438    2.090004
     33          1           0       -1.870424   -1.895874   -0.591562
     34          1           0        0.487815   -3.940489    2.259482
     35          1           0        2.082052   -2.521914    0.827796
     36          1           0       -4.861440   -1.049063    1.140433
     37          1           0       -4.425095    0.356095    2.135556
     38          1           0       -3.314390   -0.219946    0.875287
     39          1           0       -6.084560    1.087381    0.436759
     40          1           0       -4.527385    1.832830    0.067244
     41          1           0       -5.779660   -0.601951   -1.347054
     42          1           0       -5.534607    1.032065   -2.015311
     43          1           0       -1.918567    2.932480    2.984901
     44          1           0       -2.316991    4.630682    3.321535
     45          1           0       -0.626268    4.094130    3.352506
     46          1           0       -2.461512    4.191211    0.857721
     47          1           0       -1.190845    5.355843    1.200608
     48          1           0       -1.606618    1.691357   -0.269075
     49          1           0        1.340754    4.480114    0.899924
     50          1           0        2.538264    2.561929   -0.320879
     51          1           0        5.260964    1.199858    2.264247
     52          1           0        5.106147   -0.518295    2.705282
     53          1           0        6.671757    0.296004    2.834978
     54          1           0        6.648796   -1.139355    0.792847
     55          1           0        6.806739    0.560328    0.358229
     56          1           0        3.078772    0.143781    1.124295
     57          1           0        5.780434   -0.794182   -1.987742
     58          1           0        3.412887   -0.836575   -2.982031
     59          8           0       -0.662860   -0.178257   -2.395790
     60          1           0       -0.985381   -1.056136   -2.697115
     61          1           0       -1.921827    0.547391   -2.243083
     62         29           0        0.786009   -0.208088   -1.194570
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1709063      0.0990231      0.0836781
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.2485918591 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20470 LenP2D=   77540.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.51D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000043    0.000021    0.000033 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96882270     A.U. after   12 cycles
            NFock= 12  Conv=0.46D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20470 LenP2D=   77540.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002724   -0.000001534    0.000005540
      3        6          -0.000012611    0.000011282    0.000005875
      4        6           0.000002746   -0.000007956   -0.000010515
      5        7           0.000026324   -0.000008102   -0.000023689
      6        6          -0.000021778    0.000013145    0.000047372
      7        7           0.000002702   -0.000000879   -0.000034168
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000002258    0.000004222   -0.000012559
     10        6           0.000004862   -0.000005948    0.000012996
     11        6          -0.000031346    0.000005351   -0.000005546
     12        8           0.000027720    0.000042314   -0.000016567
     13        8          -0.000005232   -0.000036181    0.000008726
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000008608   -0.000005203   -0.000012125
     16        6          -0.000009129    0.000003937    0.000009022
     17        6          -0.000001460   -0.000007668   -0.000000331
     18        7           0.000003287   -0.000014508    0.000001801
     19        6          -0.000002075    0.000019218    0.000010327
     20        7           0.000001998    0.000003940   -0.000017183
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000004913   -0.000006831   -0.000001747
     23        6           0.000012158    0.000001241   -0.000013836
     24        6          -0.000012892    0.000004829   -0.000001243
     25        7          -0.000006976    0.000001375    0.000011799
     26        6           0.000009703   -0.000017658    0.000005740
     27        7          -0.000000492    0.000021820   -0.000014047
     28        1           0.000001285    0.000001840    0.000002717
     29        1          -0.000000950    0.000000166   -0.000000808
     30        1          -0.000000623    0.000000096    0.000002317
     31        1           0.000000693    0.000004292   -0.000001752
     32        1          -0.000005621   -0.000002641   -0.000006245
     33        1          -0.000004916    0.000000228    0.000004856
     34        1          -0.000001047    0.000007105    0.000004652
     35        1           0.000001568   -0.000003029   -0.000006390
     36        1          -0.000004960    0.000005309   -0.000000755
     37        1           0.000001436    0.000003324    0.000000630
     38        1          -0.000006765    0.000001173   -0.000000244
     39        1           0.000000928   -0.000001306    0.000006466
     40        1          -0.000002627   -0.000001616    0.000000853
     41        1           0.000003365    0.000002521   -0.000002480
     42        1          -0.000002100    0.000000756   -0.000002475
     43        1          -0.000000440   -0.000001224   -0.000002362
     44        1           0.000001003   -0.000002005   -0.000001951
     45        1          -0.000001690    0.000000417   -0.000002455
     46        1          -0.000000780    0.000000402    0.000002350
     47        1          -0.000000567    0.000000243   -0.000000476
     48        1           0.000002024    0.000000191    0.000005084
     49        1          -0.000000156    0.000002204   -0.000005848
     50        1           0.000000329   -0.000003903    0.000002730
     51        1           0.000001728   -0.000003819    0.000002384
     52        1           0.000003153    0.000003038   -0.000000045
     53        1          -0.000002200   -0.000000275    0.000001286
     54        1           0.000001901    0.000000481   -0.000004488
     55        1          -0.000000310   -0.000000418   -0.000000867
     56        1           0.000000719    0.000002617   -0.000002291
     57        1          -0.000000983   -0.000003221   -0.000000582
     58        1           0.000001149    0.000010102   -0.000003553
     59        8          -0.000074839    0.000007749    0.000001654
     60        1           0.000027775    0.000018465   -0.000009270
     61        1           0.000044817   -0.000028123    0.000016037
     62       29           0.000014119   -0.000040403    0.000025117
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000074839 RMS     0.000012326

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000047137 RMS     0.000005867
 Search for a local minimum.
 Step number  41 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39   40   41
 DE= -3.65D-07 DEPred=-1.79D-07 R= 2.04D+00
 Trust test= 2.04D+00 RLast= 9.95D-03 DXMaxT set to 1.62D+00
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1
 ITU=  0
     Eigenvalues ---    0.00053   0.00161   0.00216   0.00251   0.00293
     Eigenvalues ---    0.00306   0.00333   0.00384   0.00487   0.00503
     Eigenvalues ---    0.00781   0.01023   0.01211   0.01602   0.01653
     Eigenvalues ---    0.01697   0.01800   0.01893   0.02001   0.02169
     Eigenvalues ---    0.02266   0.02293   0.02332   0.02356   0.02392
     Eigenvalues ---    0.02434   0.02489   0.02630   0.02699   0.02723
     Eigenvalues ---    0.02775   0.02882   0.03100   0.03446   0.03528
     Eigenvalues ---    0.03672   0.03891   0.04018   0.04182   0.04318
     Eigenvalues ---    0.04355   0.04527   0.04688   0.04912   0.05167
     Eigenvalues ---    0.05374   0.05412   0.05455   0.05468   0.05477
     Eigenvalues ---    0.05486   0.05532   0.05563   0.05588   0.05594
     Eigenvalues ---    0.05618   0.06311   0.07884   0.08590   0.08886
     Eigenvalues ---    0.09255   0.09434   0.09542   0.09652   0.10287
     Eigenvalues ---    0.10639   0.12186   0.12323   0.12526   0.12746
     Eigenvalues ---    0.12895   0.12973   0.13109   0.13601   0.14576
     Eigenvalues ---    0.14865   0.15743   0.15916   0.15963   0.15968
     Eigenvalues ---    0.15987   0.15989   0.15995   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16003   0.16004   0.16010   0.16019
     Eigenvalues ---    0.16021   0.16033   0.16073   0.16117   0.16155
     Eigenvalues ---    0.16335   0.16488   0.17568   0.18105   0.19791
     Eigenvalues ---    0.20933   0.21862   0.22314   0.22408   0.22674
     Eigenvalues ---    0.22801   0.22961   0.22965   0.23265   0.23825
     Eigenvalues ---    0.24463   0.24808   0.24896   0.25162   0.25442
     Eigenvalues ---    0.28020   0.28722   0.29188   0.29627   0.30063
     Eigenvalues ---    0.30971   0.31568   0.32253   0.33153   0.33570
     Eigenvalues ---    0.35211   0.36831   0.37143   0.37194   0.37208
     Eigenvalues ---    0.37220   0.37227   0.37229   0.37229   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37231
     Eigenvalues ---    0.37232   0.37233   0.37233   0.37235   0.37241
     Eigenvalues ---    0.37261   0.37267   0.37280   0.37319   0.37338
     Eigenvalues ---    0.37398   0.37453   0.37654   0.39176   0.43228
     Eigenvalues ---    0.43544   0.43903   0.47005   0.47040   0.47261
     Eigenvalues ---    0.47688   0.47695   0.47706   0.50452   0.50726
     Eigenvalues ---    0.51091   0.57079   0.58252   0.58630   0.59810
     Eigenvalues ---    0.59907   0.60019   0.73343   0.743751000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    41   40   39   38   37
 RFO step:  Lambda=-2.65270962D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.21294    0.05725   -0.43607    0.09547    0.07041
 Iteration  1 RMS(Cart)=  0.00076979 RMS(Int)=  0.00000048
 Iteration  2 RMS(Cart)=  0.00000040 RMS(Int)=  0.00000040
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041   0.00000   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069   0.00001   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175   0.00000   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799  -0.00001   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808   0.00001   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00000   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345   0.00000   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351  -0.00001   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787  -0.00001   0.00000   0.00000   0.00000   3.83787
   X21       10.66071   0.00000   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708  -0.00001   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703  -0.00001   0.00000   0.00000   0.00000   4.16703
    R1        2.93986   0.00000  -0.00001   0.00000  -0.00002   2.93984
    R2        2.07185   0.00000   0.00001   0.00000   0.00000   2.07185
    R3        2.06755   0.00000   0.00000   0.00000   0.00000   2.06755
    R4        2.07480   0.00000   0.00000   0.00000   0.00001   2.07481
    R5        2.84111   0.00000  -0.00001  -0.00001  -0.00002   2.84109
    R6        2.06991   0.00000   0.00000   0.00000  -0.00001   2.06991
    R7        2.07709   0.00000   0.00000   0.00000   0.00000   2.07709
    R8        2.61747   0.00000  -0.00001   0.00000  -0.00002   2.61745
    R9        2.65440   0.00001   0.00003   0.00001   0.00004   2.65444
   R10        2.65615   0.00000   0.00000   0.00001   0.00001   2.65615
   R11        2.04064   0.00000   0.00001   0.00001   0.00002   2.04066
   R12        2.58963  -0.00002  -0.00001  -0.00003  -0.00003   2.58960
   R13        1.91363   0.00000   0.00000   0.00000   0.00000   1.91363
   R14        2.54044   0.00001   0.00000   0.00002   0.00002   2.54046
   R15        2.03556   0.00000   0.00000   0.00000   0.00000   2.03557
   R16        3.84195  -0.00001   0.00010  -0.00013  -0.00003   3.84191
   R17        2.91949   0.00000   0.00004   0.00000   0.00004   2.91952
   R18        2.07496   0.00000   0.00001  -0.00001   0.00001   2.07497
   R19        2.07507   0.00000   0.00001   0.00000   0.00001   2.07509
   R20        2.07453  -0.00001   0.00001  -0.00001   0.00000   2.07453
   R21        2.93811   0.00000   0.00001  -0.00001   0.00000   2.93811
   R22        2.07501   0.00000   0.00000   0.00000   0.00000   2.07501
   R23        2.07515   0.00000  -0.00001   0.00000  -0.00001   2.07514
   R24        2.86035   0.00000   0.00001   0.00000   0.00000   2.86035
   R25        2.06854   0.00000   0.00000   0.00000  -0.00001   2.06853
   R26        2.07211   0.00000   0.00000   0.00000   0.00001   2.07211
   R27        2.56616   0.00004   0.00006   0.00004   0.00009   2.56626
   R28        2.38069   0.00003  -0.00001   0.00001   0.00000   2.38069
   R29        2.00403   0.00000  -0.00002   0.00005   0.00004   2.00407
   R30        4.81556   0.00001  -0.00002   0.00244   0.00242   4.81798
   R31        2.93720   0.00001   0.00003   0.00001   0.00004   2.93724
   R32        2.07178   0.00000   0.00001   0.00000   0.00001   2.07179
   R33        2.07168   0.00000   0.00000  -0.00001   0.00000   2.07168
   R34        2.07427   0.00000   0.00001   0.00000   0.00001   2.07428
   R35        2.84137   0.00000   0.00002  -0.00003  -0.00001   2.84136
   R36        2.07082   0.00000   0.00000   0.00000  -0.00001   2.07081
   R37        2.07694   0.00000  -0.00001   0.00000   0.00000   2.07694
   R38        2.61739   0.00000   0.00001   0.00000   0.00001   2.61740
   R39        2.65304   0.00000  -0.00002   0.00001  -0.00001   2.65302
   R40        2.65223   0.00000  -0.00001   0.00002   0.00001   2.65224
   R41        2.03637   0.00000   0.00000   0.00001   0.00000   2.03637
   R42        2.59233  -0.00001   0.00000  -0.00002  -0.00002   2.59231
   R43        1.91345   0.00000   0.00000   0.00000   0.00000   1.91345
   R44        2.53700   0.00000   0.00000   0.00001   0.00001   2.53701
   R45        2.03544   0.00000   0.00000   0.00000   0.00000   2.03544
   R46        3.89388   0.00000  -0.00001   0.00004   0.00003   3.89390
   R47        2.91568   0.00001   0.00003   0.00002   0.00005   2.91572
   R48        2.07292   0.00000   0.00001  -0.00001   0.00000   2.07292
   R49        2.07297   0.00000  -0.00001   0.00000  -0.00001   2.07296
   R50        2.06935   0.00000   0.00000   0.00000   0.00000   2.06935
   R51        2.84242   0.00000   0.00002   0.00000   0.00002   2.84244
   R52        2.07861   0.00000   0.00000   0.00000   0.00000   2.07860
   R53        2.07858   0.00000  -0.00001   0.00000  -0.00001   2.07857
   R54        2.61959   0.00001   0.00000   0.00001   0.00001   2.61960
   R55        2.65245  -0.00001  -0.00001  -0.00001  -0.00002   2.65243
   R56        2.65129   0.00000   0.00000   0.00000   0.00001   2.65130
   R57        2.03537   0.00000   0.00000   0.00000   0.00000   2.03537
   R58        2.59157   0.00000   0.00000   0.00000  -0.00001   2.59157
   R59        1.91496   0.00000   0.00000   0.00000   0.00000   1.91496
   R60        2.53520   0.00000   0.00000   0.00000   0.00000   2.53520
   R61        2.03833   0.00000   0.00000   0.00000   0.00000   2.03833
   R62        3.82234   0.00000  -0.00001   0.00001   0.00000   3.82234
   R63        1.85683  -0.00002   0.00001  -0.00007  -0.00005   1.85678
   R64        2.76112  -0.00005   0.00036  -0.00028   0.00009   2.76121
   R65        3.55703   0.00001  -0.00001   0.00010   0.00008   3.55711
    A1        1.92149   0.00000   0.00001   0.00001   0.00002   1.92150
    A2        1.93286   0.00000   0.00000   0.00000   0.00000   1.93286
    A3        1.94614   0.00000   0.00003   0.00001   0.00003   1.94617
    A4        1.88998   0.00000  -0.00001   0.00000  -0.00001   1.88997
    A5        1.88180   0.00000  -0.00002  -0.00001  -0.00004   1.88176
    A6        1.88983   0.00000  -0.00001   0.00000   0.00000   1.88983
    A7        1.96470   0.00000   0.00001  -0.00001   0.00000   1.96469
    A8        1.90726   0.00000   0.00000   0.00000   0.00000   1.90725
    A9        1.91446   0.00000   0.00001   0.00003   0.00004   1.91449
   A10        1.88652   0.00000  -0.00002  -0.00004  -0.00006   1.88645
   A11        1.92722   0.00000  -0.00001   0.00003   0.00003   1.92725
   A12        1.86047   0.00000   0.00001   0.00000   0.00001   1.86047
   A13        2.28717   0.00000   0.00004  -0.00002   0.00002   2.28719
   A14        2.15856   0.00000  -0.00003   0.00002  -0.00002   2.15855
   A15        1.83402   0.00000   0.00000   0.00000   0.00000   1.83402
   A16        1.90862   0.00000   0.00001   0.00000   0.00001   1.90863
   A17        2.23709  -0.00001  -0.00003  -0.00002  -0.00006   2.23703
   A18        2.13703   0.00001   0.00004   0.00003   0.00006   2.13709
   A19        1.90248   0.00000  -0.00001   0.00000  -0.00001   1.90247
   A20        2.18807   0.00000   0.00000   0.00000   0.00000   2.18807
   A21        2.19242   0.00000   0.00001   0.00000   0.00002   2.19244
   A22        1.91085   0.00001   0.00001   0.00001   0.00002   1.91087
   A23        2.17147   0.00000  -0.00001   0.00001   0.00000   2.17147
   A24        2.20085  -0.00001   0.00000  -0.00002  -0.00002   2.20083
   A25        1.86857   0.00000  -0.00001  -0.00001  -0.00002   1.86855
   A26        2.13079   0.00000   0.00018  -0.00008   0.00010   2.13089
   A27        2.22944   0.00000  -0.00020   0.00001  -0.00019   2.22925
   A28        1.93547  -0.00001   0.00000  -0.00002  -0.00002   1.93545
   A29        1.93029   0.00000   0.00000  -0.00002  -0.00002   1.93027
   A30        1.94467   0.00000   0.00000   0.00000   0.00000   1.94467
   A31        1.88431   0.00000  -0.00001   0.00001  -0.00001   1.88431
   A32        1.88291   0.00000   0.00002   0.00001   0.00003   1.88294
   A33        1.88400   0.00000   0.00001   0.00001   0.00002   1.88402
   A34        1.97725   0.00000  -0.00002   0.00000  -0.00002   1.97724
   A35        1.91328  -0.00001  -0.00003  -0.00001  -0.00005   1.91323
   A36        1.91711   0.00000   0.00000   0.00001   0.00001   1.91711
   A37        1.88556   0.00001   0.00003   0.00002   0.00005   1.88561
   A38        1.89956   0.00000  -0.00001  -0.00001  -0.00001   1.89955
   A39        1.86766   0.00000   0.00003  -0.00001   0.00003   1.86769
   A40        1.93545   0.00000  -0.00002   0.00000  -0.00002   1.93543
   A41        1.92855   0.00000   0.00002   0.00000   0.00002   1.92857
   A42        1.90983   0.00000   0.00000   0.00000   0.00000   1.90983
   A43        1.88332   0.00000   0.00001  -0.00001   0.00000   1.88332
   A44        1.90610   0.00000  -0.00003   0.00002  -0.00001   1.90609
   A45        1.90001   0.00000   0.00002  -0.00001   0.00002   1.90002
   A46        1.99003   0.00000  -0.00005   0.00001  -0.00003   1.99000
   A47        2.16163   0.00000   0.00004  -0.00002   0.00003   2.16165
   A48        2.12969   0.00000   0.00000   0.00001   0.00001   2.12969
   A49        1.95202  -0.00001  -0.00003   0.00006   0.00004   1.95206
   A50        1.76363  -0.00001   0.00007  -0.00022  -0.00015   1.76349
   A51        1.93216   0.00000   0.00000  -0.00001  -0.00001   1.93214
   A52        1.92369   0.00000   0.00001  -0.00001   0.00000   1.92370
   A53        1.94679   0.00000  -0.00003   0.00002  -0.00001   1.94678
   A54        1.88904   0.00000   0.00000   0.00001   0.00001   1.88905
   A55        1.88672   0.00000   0.00000   0.00001   0.00001   1.88673
   A56        1.88364   0.00000   0.00001  -0.00001   0.00000   1.88364
   A57        1.96915   0.00001  -0.00004   0.00000  -0.00004   1.96911
   A58        1.90706   0.00000   0.00002  -0.00001   0.00001   1.90708
   A59        1.91348   0.00000  -0.00002   0.00000  -0.00001   1.91347
   A60        1.89064   0.00000   0.00003  -0.00002   0.00001   1.89064
   A61        1.92306   0.00000   0.00000   0.00002   0.00001   1.92307
   A62        1.85687   0.00000   0.00001   0.00000   0.00002   1.85689
   A63        2.29319   0.00001   0.00001   0.00004   0.00004   2.29323
   A64        2.15668  -0.00001   0.00000  -0.00005  -0.00005   2.15663
   A65        1.83137   0.00000  -0.00001   0.00001   0.00000   1.83137
   A66        1.91354   0.00000   0.00000  -0.00001  -0.00001   1.91353
   A67        2.23844   0.00000   0.00000   0.00000   0.00000   2.23845
   A68        2.12994   0.00000   0.00001   0.00000   0.00001   2.12995
   A69        1.90083   0.00000   0.00001   0.00000   0.00001   1.90084
   A70        2.18814   0.00000   0.00000   0.00000   0.00000   2.18814
   A71        2.19369   0.00000  -0.00001   0.00000  -0.00001   2.19368
   A72        1.91381   0.00000  -0.00001   0.00001   0.00000   1.91381
   A73        2.16875   0.00000   0.00001   0.00000   0.00002   2.16876
   A74        2.20050   0.00000  -0.00001  -0.00001  -0.00002   2.20048
   A75        1.86506   0.00000   0.00001  -0.00001   0.00000   1.86506
   A76        2.12869  -0.00001  -0.00016   0.00006  -0.00010   2.12860
   A77        2.27344   0.00001   0.00024  -0.00015   0.00008   2.27353
   A78        1.94330   0.00000   0.00002   0.00000   0.00002   1.94332
   A79        1.94378   0.00000  -0.00002   0.00001  -0.00001   1.94377
   A80        1.92191   0.00000   0.00000   0.00001   0.00001   1.92192
   A81        1.89380   0.00000   0.00000   0.00000   0.00000   1.89380
   A82        1.87980   0.00000  -0.00004   0.00001  -0.00004   1.87977
   A83        1.87890   0.00000   0.00004  -0.00002   0.00002   1.87891
   A84        1.95875   0.00001   0.00000   0.00003   0.00003   1.95878
   A85        1.90937   0.00000   0.00001   0.00001   0.00002   1.90939
   A86        1.90939   0.00000   0.00000  -0.00001  -0.00001   1.90938
   A87        1.91389   0.00000   0.00000   0.00000   0.00000   1.91390
   A88        1.91269   0.00000  -0.00002  -0.00002  -0.00004   1.91265
   A89        1.85695   0.00000   0.00002  -0.00002   0.00000   1.85695
   A90        2.29560   0.00000  -0.00002   0.00001  -0.00002   2.29559
   A91        2.15872   0.00000   0.00002   0.00001   0.00002   2.15874
   A92        1.82886   0.00000   0.00001  -0.00001  -0.00001   1.82885
   A93        1.91357   0.00000   0.00000   0.00001   0.00000   1.91358
   A94        2.24597   0.00000  -0.00001  -0.00001  -0.00002   2.24595
   A95        2.12361   0.00000   0.00001   0.00000   0.00001   2.12363
   A96        1.90362   0.00000   0.00000   0.00002   0.00001   1.90364
   A97        2.19135   0.00000   0.00001   0.00000   0.00001   2.19136
   A98        2.18821   0.00000   0.00000  -0.00002  -0.00002   2.18819
   A99        1.91202   0.00000   0.00001  -0.00001   0.00000   1.91202
   A100       2.17115   0.00000   0.00000   0.00001   0.00000   2.17115
   A101       2.20002   0.00000   0.00000   0.00000   0.00000   2.20001
   A102       1.86670   0.00000  -0.00001   0.00000  -0.00001   1.86669
   A103       2.23053  -0.00001  -0.00010   0.00001  -0.00009   2.23044
   A104       2.18594   0.00001   0.00010  -0.00001   0.00010   2.18604
   A105       1.76495   0.00001  -0.00005   0.00036   0.00031   1.76527
   A106       2.01994   0.00000  -0.00028  -0.00005  -0.00033   2.01961
   A107       2.21982  -0.00001   0.00019  -0.00014   0.00005   2.21987
   A108       1.90028   0.00000   0.00009  -0.00077  -0.00068   1.89960
   A109       2.91360   0.00002  -0.00008   0.00037   0.00029   2.91389
   A110       2.17523   0.00000  -0.00034  -0.00004  -0.00038   2.17485
   A111       1.71971   0.00001   0.00013   0.00016   0.00029   1.72000
   A112       1.71074  -0.00001   0.00010  -0.00006   0.00004   1.71079
   A113       1.69686   0.00000  -0.00007  -0.00005  -0.00012   1.69674
   A114       1.69312   0.00000   0.00000   0.00006   0.00006   1.69318
   A115       2.55641   0.00000   0.00001  -0.00011  -0.00010   2.55631
    D1        3.11833   0.00000   0.00007  -0.00002   0.00005   3.11838
    D2        1.02209   0.00000   0.00009   0.00004   0.00013   1.02223
    D3       -1.01162   0.00000   0.00008   0.00003   0.00011  -1.01151
    D4        1.02872   0.00000   0.00007  -0.00002   0.00005   1.02877
    D5       -1.06752   0.00000   0.00009   0.00004   0.00014  -1.06738
    D6       -3.10123   0.00000   0.00008   0.00003   0.00011  -3.10112
    D7       -1.07695   0.00000   0.00007  -0.00003   0.00004  -1.07692
    D8        3.11000   0.00000   0.00009   0.00003   0.00012   3.11012
    D9        1.07628   0.00000   0.00007   0.00002   0.00009   1.07638
   D10       -1.62888  -0.00001  -0.00107  -0.00051  -0.00158  -1.63046
   D11        1.40986  -0.00001  -0.00092  -0.00050  -0.00142   1.40844
   D12        0.47929  -0.00001  -0.00108  -0.00055  -0.00163   0.47766
   D13       -2.76516   0.00000  -0.00093  -0.00054  -0.00147  -2.76663
   D14        2.50820  -0.00001  -0.00108  -0.00056  -0.00164   2.50655
   D15       -0.73625  -0.00001  -0.00094  -0.00055  -0.00149  -0.73774
   D16        3.03528   0.00000   0.00008   0.00000   0.00008   3.03537
   D17       -0.13789   0.00000   0.00038   0.00002   0.00039  -0.13749
   D18       -0.01770   0.00000  -0.00004  -0.00001  -0.00005  -0.01775
   D19        3.09231   0.00000   0.00026   0.00001   0.00026   3.09257
   D20       -3.05359   0.00000  -0.00008   0.00013   0.00005  -3.05355
   D21        0.10907   0.00000  -0.00005  -0.00009  -0.00014   0.10893
   D22        0.00772   0.00001   0.00003   0.00014   0.00017   0.00789
   D23       -3.11281   0.00000   0.00007  -0.00008  -0.00001  -3.11282
   D24        0.02148   0.00000   0.00003  -0.00012  -0.00009   0.02139
   D25       -2.79632   0.00000   0.00015   0.00010   0.00025  -2.79607
   D26       -3.09070   0.00000  -0.00024  -0.00013  -0.00038  -3.09107
   D27        0.37469   0.00000  -0.00012   0.00008  -0.00004   0.37465
   D28        0.00554  -0.00001  -0.00002  -0.00022  -0.00023   0.00531
   D29       -3.12997   0.00000  -0.00003  -0.00002  -0.00004  -3.13001
   D30        3.12600   0.00000  -0.00005   0.00000  -0.00005   3.12595
   D31       -0.00951   0.00001  -0.00006   0.00020   0.00014  -0.00937
   D32       -0.01636   0.00001  -0.00001   0.00021   0.00020  -0.01616
   D33        2.77739   0.00000  -0.00004  -0.00005  -0.00009   2.77730
   D34        3.11902   0.00000   0.00000   0.00000   0.00000   3.11902
   D35       -0.37041   0.00000  -0.00003  -0.00026  -0.00029  -0.37070
   D36        1.25963   0.00000   0.00074  -0.00002   0.00072   1.26035
   D37        3.09151   0.00000   0.00063   0.00003   0.00066   3.09217
   D38       -0.56080   0.00000   0.00078  -0.00004   0.00073  -0.56006
   D39       -1.48717   0.00000   0.00083   0.00026   0.00108  -1.48609
   D40        0.34471   0.00001   0.00072   0.00030   0.00102   0.34573
   D41        2.97559   0.00001   0.00086   0.00023   0.00110   2.97668
   D42       -0.96472   0.00000  -0.00040  -0.00023  -0.00063  -0.96535
   D43        1.14276   0.00000  -0.00040  -0.00022  -0.00061   1.14215
   D44       -3.09296   0.00000  -0.00038  -0.00023  -0.00060  -3.09357
   D45       -3.05465   0.00000  -0.00038  -0.00021  -0.00060  -3.05524
   D46       -0.94716   0.00000  -0.00038  -0.00020  -0.00058  -0.94774
   D47        1.10029   0.00000  -0.00036  -0.00021  -0.00057   1.09973
   D48        1.13297   0.00000  -0.00038  -0.00022  -0.00060   1.13237
   D49       -3.04274   0.00000  -0.00038  -0.00020  -0.00058  -3.04332
   D50       -0.99528   0.00000  -0.00036  -0.00021  -0.00057  -0.99585
   D51       -0.93913   0.00000  -0.00021   0.00002  -0.00020  -0.93932
   D52        1.14841   0.00000  -0.00021   0.00001  -0.00020   1.14821
   D53       -3.04289   0.00000  -0.00017   0.00000  -0.00017  -3.04306
   D54       -3.06222   0.00000  -0.00018   0.00002  -0.00016  -3.06238
   D55       -0.97468   0.00000  -0.00018   0.00001  -0.00016  -0.97485
   D56        1.11720   0.00000  -0.00014   0.00000  -0.00013   1.11707
   D57        1.19889   0.00000  -0.00024   0.00003  -0.00021   1.19868
   D58       -2.99676   0.00000  -0.00023   0.00002  -0.00021  -2.99698
   D59       -0.90488   0.00000  -0.00019   0.00001  -0.00018  -0.90506
   D60       -1.16345   0.00000   0.00005  -0.00003   0.00002  -1.16343
   D61        1.91407   0.00000  -0.00006   0.00002  -0.00004   1.91403
   D62        3.00532   0.00000   0.00003  -0.00002   0.00001   3.00533
   D63       -0.20034   0.00000  -0.00007   0.00002  -0.00005  -0.20039
   D64        0.94253   0.00000   0.00002  -0.00002   0.00000   0.94252
   D65       -2.26313   0.00000  -0.00009   0.00002  -0.00006  -2.26320
   D66        3.05470   0.00000   0.00006   0.00007   0.00014   3.05484
   D67       -0.02413   0.00000   0.00016   0.00003   0.00020  -0.02394
   D68       -3.11369   0.00000   0.00011  -0.00012  -0.00001  -3.11370
   D69       -0.04112   0.00000   0.00000  -0.00007  -0.00007  -0.04120
   D70       -0.56077   0.00000  -0.00054  -0.00118  -0.00172  -0.56249
   D71        0.39346   0.00000  -0.00016   0.00013  -0.00003   0.39343
   D72       -1.03694   0.00000   0.00018   0.00000   0.00018  -1.03677
   D73        1.06725   0.00000   0.00021  -0.00003   0.00017   1.06743
   D74        3.09598   0.00000   0.00022  -0.00003   0.00019   3.09617
   D75       -3.12635   0.00000   0.00017   0.00000   0.00017  -3.12618
   D76       -1.02215   0.00000   0.00020  -0.00003   0.00017  -1.02199
   D77        1.00657   0.00000   0.00021  -0.00002   0.00019   1.00676
   D78        1.06474   0.00000   0.00016   0.00001   0.00017   1.06491
   D79       -3.11425   0.00000   0.00019  -0.00002   0.00017  -3.11408
   D80       -1.08553   0.00000   0.00021  -0.00002   0.00019  -1.08534
   D81        1.57727   0.00000  -0.00052   0.00110   0.00059   1.57786
   D82       -1.48678   0.00000  -0.00042   0.00113   0.00070  -1.48607
   D83       -0.53630   0.00000  -0.00054   0.00113   0.00059  -0.53571
   D84        2.68284   0.00000  -0.00044   0.00115   0.00071   2.68355
   D85       -2.56098   0.00000  -0.00057   0.00112   0.00055  -2.56043
   D86        0.65816   0.00000  -0.00047   0.00115   0.00067   0.65883
   D87       -3.06064   0.00000   0.00009  -0.00002   0.00007  -3.06058
   D88        0.13476   0.00000   0.00007   0.00001   0.00008   0.13484
   D89        0.01410   0.00000   0.00001  -0.00004  -0.00004   0.01406
   D90       -3.07368   0.00000  -0.00001  -0.00001  -0.00002  -3.07371
   D91        3.07628   0.00000  -0.00010  -0.00001  -0.00011   3.07616
   D92       -0.09840   0.00000  -0.00010  -0.00005  -0.00015  -0.09854
   D93       -0.00513   0.00000  -0.00003   0.00001  -0.00002  -0.00515
   D94        3.10338   0.00000  -0.00002  -0.00004  -0.00006   3.10332
   D95       -0.01809   0.00000   0.00002   0.00006   0.00009  -0.01800
   D96        2.95050   0.00000   0.00051  -0.00047   0.00004   2.95055
   D97        3.07366   0.00000   0.00004   0.00003   0.00007   3.07373
   D98       -0.24094   0.00000   0.00053  -0.00050   0.00003  -0.24090
   D99       -0.00608   0.00000   0.00005   0.00003   0.00008  -0.00600
   D100       3.11946   0.00000  -0.00009   0.00004  -0.00005   3.11941
   D101      -3.11446   0.00000   0.00004   0.00008   0.00011  -3.11434
   D102       0.01108   0.00000  -0.00010   0.00008  -0.00002   0.01107
   D103       0.01461   0.00000  -0.00004  -0.00006  -0.00010   0.01451
   D104      -2.93442   0.00000  -0.00053   0.00050  -0.00003  -2.93445
   D105      -3.11057   0.00000   0.00010  -0.00007   0.00004  -3.11053
   D106       0.22358   0.00000  -0.00039   0.00049   0.00011   0.22369
   D107      -0.97975   0.00001   0.00006  -0.00017  -0.00011  -0.97985
   D108      -2.82319   0.00000   0.00006  -0.00032  -0.00026  -2.82345
   D109       0.84963   0.00000   0.00008  -0.00021  -0.00012   0.84950
   D110       1.94425   0.00001   0.00064  -0.00082  -0.00017   1.94408
   D111       0.10081   0.00000   0.00064  -0.00097  -0.00033   0.10048
   D112      -2.50955   0.00000   0.00066  -0.00085  -0.00019  -2.50975
   D113      -1.05456   0.00000   0.00010  -0.00006   0.00004  -1.05452
   D114       3.10018   0.00000   0.00010  -0.00009   0.00000   3.10018
   D115       1.07236   0.00000   0.00007  -0.00007   0.00000   1.07237
   D116       1.06174   0.00000   0.00011  -0.00006   0.00005   1.06179
   D117      -1.06670   0.00000   0.00010  -0.00009   0.00001  -1.06669
   D118      -3.09452   0.00000   0.00008  -0.00007   0.00001  -3.09451
   D119      -3.13842   0.00000   0.00014  -0.00007   0.00007  -3.13835
   D120       1.01633   0.00000   0.00014  -0.00010   0.00003   1.01636
   D121      -1.01149   0.00000   0.00011  -0.00008   0.00003  -1.01146
   D122      -0.02405   0.00000   0.00122  -0.00024   0.00097  -0.02308
   D123       3.11307   0.00000   0.00105  -0.00025   0.00081   3.11388
   D124       2.10182   0.00000   0.00122  -0.00021   0.00102   2.10284
   D125      -1.04425   0.00000   0.00106  -0.00021   0.00086  -1.04340
   D126      -2.14909   0.00000   0.00123  -0.00024   0.00100  -2.14810
   D127       0.98802   0.00000   0.00107  -0.00024   0.00083   0.98886
   D128       3.13746   0.00000  -0.00019   0.00008  -0.00012   3.13735
   D129       0.00451   0.00000  -0.00026   0.00005  -0.00021   0.00430
   D130      -0.00027   0.00000  -0.00005   0.00008   0.00003  -0.00025
   D131      -3.13323   0.00000  -0.00012   0.00005  -0.00007  -3.13330
   D132      -3.13837   0.00000   0.00014   0.00002   0.00016  -3.13821
   D133       0.00070   0.00000   0.00011   0.00002   0.00012   0.00083
   D134      -0.00024   0.00000   0.00002   0.00001   0.00003  -0.00021
   D135       3.13883   0.00000  -0.00002   0.00001   0.00000   3.13882
   D136       0.00070   0.00000   0.00007  -0.00015  -0.00008   0.00062
   D137      -3.13716   0.00000  -0.00043  -0.00004  -0.00046  -3.13763
   D138       3.13437   0.00000   0.00013  -0.00012   0.00001   3.13438
   D139      -0.00349   0.00000  -0.00037  -0.00001  -0.00038  -0.00387
   D140       0.00069   0.00000   0.00002  -0.00011  -0.00008   0.00061
   D141       3.14021   0.00000  -0.00006  -0.00008  -0.00014   3.14007
   D142      -3.13838   0.00000   0.00006  -0.00011  -0.00005  -3.13843
   D143       0.00114   0.00000  -0.00002  -0.00008  -0.00010   0.00104
   D144      -0.00084   0.00000  -0.00006   0.00015   0.00010  -0.00075
   D145       3.13714   0.00000   0.00043   0.00005   0.00047   3.13761
   D146      -3.14032   0.00000   0.00003   0.00012   0.00015  -3.14017
   D147      -0.00234   0.00001   0.00051   0.00002   0.00053  -0.00181
   D148      -1.24509   0.00000   0.00004   0.00037   0.00042  -1.24467
   D149       0.96704   0.00000  -0.00030   0.00036   0.00006   0.96710
   D150       2.96461  -0.00001  -0.00041   0.00032  -0.00010   2.96451
   D151       1.90087   0.00000  -0.00054   0.00050  -0.00004   1.90084
   D152      -2.17018   0.00000  -0.00088   0.00049  -0.00039  -2.17057
   D153      -0.17261  -0.00001  -0.00100   0.00045  -0.00055  -0.17316
   D154      -0.40047   0.00000   0.00012  -0.00006   0.00005  -0.40042
   D155       2.06273   0.00000   0.00008   0.00006   0.00015   2.06288
   D156       0.94476   0.00000   0.00030   0.00153   0.00183   0.94659
   D157      -1.40794  -0.00001   0.00062   0.00130   0.00192  -1.40602
   D158      -0.61549  -0.00001  -0.00013  -0.00063  -0.00077  -0.61626
   D159      -2.82423   0.00000   0.00020  -0.00059  -0.00040  -2.82463
   D160       1.46036   0.00000   0.00033  -0.00052  -0.00019   1.46017
   D161       1.64270   0.00000  -0.00037  -0.00023  -0.00060   1.64210
   D162      -0.56604   0.00001  -0.00004  -0.00019  -0.00023  -0.56627
   D163      -2.56463   0.00001   0.00009  -0.00011  -0.00002  -2.56465
         Item               Value     Threshold  Converged?
 Maximum Force            0.000047     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.004652     0.001800     NO 
 RMS     Displacement     0.000770     0.001200     YES
 Predicted change in Energy=-8.884651D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756593   -2.927064    3.047784
      2          6           0       -2.327047   -3.746104    1.796842
      3          6           0       -1.141804   -3.145766    1.093189
      4          6           0       -1.067366   -2.258515    0.032182
      5          7           0        0.186576   -3.326144    1.512675
      6          6           0        1.009873   -2.560894    0.728804
      7          7           0        0.273241   -1.889500   -0.173352
      8          6           0       -4.372802   -0.065841    1.123125
      9          6           0       -5.059187    0.873417    0.106499
     10          6           0       -5.130195    0.279322   -1.328544
     11          6           0       -3.757728   -0.144536   -1.805786
     12          8           0       -2.894202    0.886944   -1.991658
     13          8           0       -3.405957   -1.345158   -1.953682
     14          6           0       -1.588350    3.967681    2.839959
     15          6           0       -1.477276    4.301598    1.326001
     16          6           0       -0.506167    3.410763    0.602034
     17          6           0       -0.683254    2.201315   -0.049341
     18          7           0        0.875005    3.655165    0.541855
     19          6           0        1.481901    2.616772   -0.117869
     20          7           0        0.559437    1.710844   -0.479438
     21          6           0        5.760509    0.222847    2.232206
     22          6           0        6.112858   -0.178957    0.784776
     23          6           0        4.893055   -0.287770   -0.088564
     24          6           0        3.545772   -0.116163    0.188952
     25          7           0        4.939589   -0.606773   -1.454646
     26          6           0        3.662907   -0.620670   -1.955271
     27          7           0        2.793826   -0.324891   -0.976996
     28          1           0       -3.635956   -3.386050    3.514784
     29          1           0       -3.012212   -1.900242    2.769659
     30          1           0       -1.957156   -2.891366    3.799515
     31          1           0       -3.160104   -3.785297    1.086726
     32          1           0       -2.114371   -4.784173    2.088921
     33          1           0       -1.870251   -1.896502   -0.592670
     34          1           0        0.486868   -3.938676    2.261065
     35          1           0        2.081549   -2.520324    0.829660
     36          1           0       -4.862401   -1.048510    1.140882
     37          1           0       -4.424511    0.356617    2.135376
     38          1           0       -3.314725   -0.220782    0.874901
     39          1           0       -6.084160    1.088211    0.436657
     40          1           0       -4.526660    1.832957    0.067031
     41          1           0       -5.779822   -0.601493   -1.347059
     42          1           0       -5.534379    1.032429   -2.015429
     43          1           0       -1.917728    2.932137    2.985322
     44          1           0       -2.316961    4.630223    3.321632
     45          1           0       -0.625944    4.094565    3.352342
     46          1           0       -2.461842    4.190226    0.857963
     47          1           0       -1.191489    5.355386    1.200255
     48          1           0       -1.606472    1.690994   -0.269500
     49          1           0        1.340497    4.479821    0.900366
     50          1           0        2.538379    2.561810   -0.320336
     51          1           0        5.260402    1.198594    2.265193
     52          1           0        5.106337   -0.519877    2.705231
     53          1           0        6.671575    0.295070    2.835434
     54          1           0        6.649308   -1.139191    0.792456
     55          1           0        6.806519    0.560807    0.358832
     56          1           0        3.078881    0.144099    1.124023
     57          1           0        5.780776   -0.794576   -1.987577
     58          1           0        3.413389   -0.836439   -2.982227
     59          8           0       -0.662531   -0.178373   -2.396153
     60          1           0       -0.984514   -1.056359   -2.697648
     61          1           0       -1.921728    0.546967   -2.243431
     62         29           0        0.786279   -0.208203   -1.194791
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1709236      0.0990150      0.0836816
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.2613535303 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20469 LenP2D=   77537.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.51D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000006    0.000023    0.000021 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96882289     A.U. after   11 cycles
            NFock= 11  Conv=0.65D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20469 LenP2D=   77537.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001682    0.000001725    0.000002636
      3        6          -0.000001422   -0.000008117    0.000004517
      4        6          -0.000003618    0.000001053   -0.000011353
      5        7           0.000008974    0.000010117   -0.000012991
      6        6          -0.000012188   -0.000010105    0.000020194
      7        7           0.000007727    0.000011415   -0.000014605
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001334   -0.000007894   -0.000001549
     10        6           0.000005568   -0.000003075    0.000009267
     11        6          -0.000005166    0.000015322   -0.000005568
     12        8           0.000023114    0.000002202   -0.000019998
     13        8          -0.000005703   -0.000021953    0.000004759
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000008077   -0.000007402   -0.000001298
     16        6          -0.000012521   -0.000000358    0.000010776
     17        6           0.000001721    0.000003474   -0.000002784
     18        7           0.000008912   -0.000009445    0.000007083
     19        6          -0.000003810    0.000013595   -0.000009902
     20        7          -0.000006225    0.000004447   -0.000005693
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000011042   -0.000005517    0.000002921
     23        6           0.000007121    0.000009795   -0.000003668
     24        6          -0.000009612   -0.000008327    0.000002557
     25        7           0.000000797    0.000007113    0.000002089
     26        6           0.000003561   -0.000022539    0.000008274
     27        7          -0.000002893    0.000019306   -0.000005778
     28        1           0.000001951    0.000001564    0.000000709
     29        1          -0.000000567    0.000001025   -0.000001478
     30        1          -0.000000214   -0.000000454    0.000001450
     31        1           0.000000081    0.000001751   -0.000001131
     32        1          -0.000004964   -0.000002111   -0.000003554
     33        1          -0.000001234   -0.000003594    0.000001254
     34        1          -0.000000103    0.000009099    0.000005271
     35        1           0.000001538   -0.000005086   -0.000006622
     36        1           0.000000190    0.000005081   -0.000002090
     37        1           0.000000776    0.000000987   -0.000001452
     38        1          -0.000007913    0.000000954    0.000001496
     39        1           0.000000069    0.000000875    0.000002146
     40        1          -0.000001392    0.000002053    0.000000401
     41        1           0.000000884    0.000001978   -0.000002018
     42        1          -0.000002674   -0.000001171   -0.000000683
     43        1           0.000000221    0.000002378   -0.000002515
     44        1           0.000001927   -0.000001611   -0.000001747
     45        1          -0.000003906   -0.000000355   -0.000001834
     46        1          -0.000001170   -0.000000171    0.000001809
     47        1          -0.000001271    0.000001442   -0.000001677
     48        1           0.000003037    0.000001278    0.000003694
     49        1          -0.000000446    0.000001410   -0.000003220
     50        1           0.000000490   -0.000002329    0.000003183
     51        1           0.000001052   -0.000004126   -0.000000927
     52        1           0.000001280    0.000001043    0.000001307
     53        1          -0.000001389   -0.000002721   -0.000000330
     54        1           0.000001301    0.000000080   -0.000001821
     55        1           0.000004331    0.000001596   -0.000001571
     56        1          -0.000000249    0.000004185   -0.000002076
     57        1          -0.000000003   -0.000001233   -0.000000639
     58        1           0.000000843    0.000004165   -0.000000990
     59        8          -0.000061682    0.000014347    0.000015643
     60        1           0.000009014    0.000003520   -0.000022170
     61        1           0.000033685   -0.000015209    0.000026684
     62       29           0.000016423   -0.000018170    0.000014758
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000061682 RMS     0.000008836

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000050711 RMS     0.000004654
 Search for a local minimum.
 Step number  42 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39   40   41
                                                     42
 DE= -1.86D-07 DEPred=-8.88D-08 R= 2.10D+00
 Trust test= 2.10D+00 RLast= 7.18D-03 DXMaxT set to 1.62D+00
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  1  0
     Eigenvalues ---    0.00051   0.00138   0.00215   0.00249   0.00269
     Eigenvalues ---    0.00306   0.00322   0.00374   0.00469   0.00503
     Eigenvalues ---    0.00769   0.01017   0.01260   0.01584   0.01627
     Eigenvalues ---    0.01700   0.01798   0.01912   0.02040   0.02159
     Eigenvalues ---    0.02258   0.02285   0.02331   0.02355   0.02395
     Eigenvalues ---    0.02434   0.02492   0.02659   0.02689   0.02725
     Eigenvalues ---    0.02832   0.02883   0.03323   0.03496   0.03594
     Eigenvalues ---    0.03636   0.03918   0.04070   0.04200   0.04333
     Eigenvalues ---    0.04367   0.04454   0.04628   0.04915   0.05169
     Eigenvalues ---    0.05372   0.05412   0.05455   0.05464   0.05480
     Eigenvalues ---    0.05487   0.05521   0.05565   0.05588   0.05594
     Eigenvalues ---    0.05614   0.06335   0.07889   0.08577   0.08895
     Eigenvalues ---    0.09282   0.09434   0.09535   0.09608   0.10200
     Eigenvalues ---    0.10649   0.12118   0.12297   0.12399   0.12704
     Eigenvalues ---    0.12905   0.12962   0.13121   0.13349   0.14547
     Eigenvalues ---    0.14869   0.15721   0.15913   0.15960   0.15970
     Eigenvalues ---    0.15986   0.15989   0.15995   0.15998   0.16000
     Eigenvalues ---    0.16001   0.16003   0.16004   0.16010   0.16013
     Eigenvalues ---    0.16023   0.16033   0.16079   0.16105   0.16119
     Eigenvalues ---    0.16349   0.16479   0.17552   0.17969   0.19760
     Eigenvalues ---    0.21011   0.21765   0.22291   0.22385   0.22677
     Eigenvalues ---    0.22811   0.22960   0.22973   0.23268   0.23943
     Eigenvalues ---    0.24455   0.24732   0.24942   0.25212   0.25455
     Eigenvalues ---    0.28025   0.28785   0.29193   0.29627   0.30136
     Eigenvalues ---    0.30997   0.31684   0.32265   0.33120   0.33868
     Eigenvalues ---    0.35286   0.36993   0.37138   0.37197   0.37208
     Eigenvalues ---    0.37220   0.37227   0.37228   0.37229   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37231
     Eigenvalues ---    0.37232   0.37233   0.37234   0.37237   0.37242
     Eigenvalues ---    0.37266   0.37267   0.37280   0.37282   0.37330
     Eigenvalues ---    0.37417   0.37488   0.37682   0.40241   0.43231
     Eigenvalues ---    0.43664   0.43936   0.46986   0.47013   0.47227
     Eigenvalues ---    0.47688   0.47696   0.47701   0.50483   0.50749
     Eigenvalues ---    0.51050   0.57084   0.58177   0.58612   0.59707
     Eigenvalues ---    0.59848   0.60046   0.72590   0.738871000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    42   41   40   39   38
 RFO step:  Lambda=-1.75465241D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.34734   -0.06272   -0.43566    0.06723    0.08380
 Iteration  1 RMS(Cart)=  0.00060924 RMS(Int)=  0.00000022
 Iteration  2 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000013
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041   0.00000   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069   0.00000   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175   0.00000   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799   0.00000   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808   0.00000   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00000   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345   0.00000   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351   0.00000   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787   0.00000   0.00000   0.00000   0.00000   3.83787
   X21       10.66071   0.00000   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708   0.00000   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703   0.00000   0.00000   0.00000   0.00000   4.16703
    R1        2.93984   0.00000  -0.00001   0.00000  -0.00001   2.93983
    R2        2.07185   0.00000   0.00000   0.00000   0.00000   2.07185
    R3        2.06755   0.00000   0.00000   0.00000   0.00001   2.06756
    R4        2.07481   0.00000   0.00001   0.00000   0.00001   2.07481
    R5        2.84109   0.00000  -0.00001   0.00000  -0.00001   2.84108
    R6        2.06991   0.00000   0.00000   0.00000   0.00000   2.06990
    R7        2.07709   0.00000   0.00000   0.00000   0.00000   2.07709
    R8        2.61745   0.00000  -0.00001   0.00000   0.00000   2.61745
    R9        2.65444   0.00000   0.00003   0.00000   0.00003   2.65447
   R10        2.65615   0.00000   0.00001   0.00001   0.00001   2.65617
   R11        2.04066   0.00000   0.00001   0.00000   0.00001   2.04067
   R12        2.58960  -0.00001  -0.00003  -0.00002  -0.00004   2.58956
   R13        1.91363   0.00000   0.00000   0.00000   0.00000   1.91363
   R14        2.54046   0.00000   0.00001   0.00000   0.00002   2.54048
   R15        2.03557   0.00000   0.00000   0.00000   0.00000   2.03557
   R16        3.84191  -0.00001  -0.00005  -0.00007  -0.00012   3.84179
   R17        2.91952  -0.00001   0.00002   0.00000   0.00002   2.91955
   R18        2.07497   0.00000   0.00000   0.00000   0.00000   2.07497
   R19        2.07509   0.00000   0.00001   0.00000   0.00001   2.07509
   R20        2.07453  -0.00001  -0.00001   0.00000  -0.00001   2.07451
   R21        2.93811   0.00000  -0.00001   0.00000  -0.00001   2.93810
   R22        2.07501   0.00000   0.00000   0.00000   0.00000   2.07501
   R23        2.07514   0.00000  -0.00001   0.00000  -0.00001   2.07513
   R24        2.86035   0.00000   0.00001   0.00000   0.00001   2.86036
   R25        2.06853   0.00000  -0.00001   0.00000  -0.00001   2.06853
   R26        2.07211   0.00000   0.00001   0.00000   0.00001   2.07212
   R27        2.56626   0.00001   0.00008   0.00000   0.00009   2.56634
   R28        2.38069   0.00002   0.00000   0.00000   0.00000   2.38069
   R29        2.00407  -0.00002  -0.00004   0.00005   0.00001   2.00408
   R30        4.81798   0.00000   0.00096   0.00137   0.00232   4.82030
   R31        2.93724   0.00000   0.00003   0.00000   0.00003   2.93726
   R32        2.07179   0.00000   0.00001   0.00000   0.00000   2.07180
   R33        2.07168   0.00000   0.00000   0.00000   0.00000   2.07168
   R34        2.07428   0.00000   0.00000   0.00000   0.00000   2.07428
   R35        2.84136   0.00000   0.00000  -0.00002  -0.00001   2.84135
   R36        2.07081   0.00000   0.00000   0.00000   0.00000   2.07081
   R37        2.07694   0.00000   0.00000   0.00000   0.00000   2.07694
   R38        2.61740   0.00000   0.00002  -0.00001   0.00001   2.61741
   R39        2.65302   0.00001  -0.00001   0.00002   0.00000   2.65303
   R40        2.65224   0.00000  -0.00001   0.00001   0.00001   2.65225
   R41        2.03637   0.00000  -0.00001   0.00000   0.00000   2.03637
   R42        2.59231  -0.00001  -0.00001  -0.00001  -0.00002   2.59229
   R43        1.91345   0.00000   0.00000   0.00000   0.00000   1.91345
   R44        2.53701   0.00000   0.00001   0.00000   0.00001   2.53702
   R45        2.03544   0.00000   0.00000   0.00000   0.00000   2.03544
   R46        3.89390   0.00001   0.00002   0.00010   0.00011   3.89402
   R47        2.91572   0.00000   0.00003  -0.00001   0.00002   2.91574
   R48        2.07292   0.00000   0.00000   0.00000   0.00000   2.07291
   R49        2.07296   0.00000  -0.00001   0.00000   0.00000   2.07296
   R50        2.06935   0.00000   0.00000   0.00000   0.00000   2.06935
   R51        2.84244  -0.00001   0.00001  -0.00001   0.00000   2.84244
   R52        2.07860   0.00000   0.00000   0.00000   0.00000   2.07860
   R53        2.07857   0.00000   0.00000   0.00001   0.00000   2.07857
   R54        2.61960   0.00001   0.00001   0.00000   0.00001   2.61961
   R55        2.65243   0.00000  -0.00002   0.00000  -0.00002   2.65241
   R56        2.65130   0.00000   0.00000   0.00000   0.00000   2.65129
   R57        2.03537   0.00000   0.00000   0.00000   0.00000   2.03537
   R58        2.59157   0.00000   0.00000  -0.00001  -0.00001   2.59156
   R59        1.91496   0.00000   0.00000   0.00000   0.00000   1.91496
   R60        2.53520   0.00000   0.00000   0.00000   0.00001   2.53520
   R61        2.03833   0.00000   0.00000   0.00000   0.00000   2.03832
   R62        3.82234  -0.00001  -0.00002  -0.00001  -0.00003   3.82231
   R63        1.85678   0.00000   0.00004  -0.00005  -0.00001   1.85676
   R64        2.76121  -0.00005   0.00031  -0.00028   0.00002   2.76123
   R65        3.55711   0.00000   0.00005   0.00001   0.00006   3.55717
    A1        1.92150   0.00000   0.00001   0.00001   0.00002   1.92152
    A2        1.93286   0.00000   0.00000  -0.00001  -0.00001   1.93285
    A3        1.94617   0.00000   0.00002   0.00001   0.00003   1.94620
    A4        1.88997   0.00000  -0.00001   0.00000  -0.00001   1.88996
    A5        1.88176   0.00000  -0.00003  -0.00001  -0.00004   1.88173
    A6        1.88983   0.00000   0.00000   0.00000   0.00000   1.88983
    A7        1.96469   0.00000  -0.00002   0.00000  -0.00002   1.96467
    A8        1.90725   0.00000   0.00000   0.00001   0.00001   1.90727
    A9        1.91449   0.00000   0.00003   0.00000   0.00003   1.91452
   A10        1.88645   0.00000  -0.00004  -0.00002  -0.00006   1.88639
   A11        1.92725   0.00000   0.00003   0.00002   0.00005   1.92729
   A12        1.86047   0.00000   0.00000  -0.00001   0.00000   1.86047
   A13        2.28719   0.00000   0.00001  -0.00001   0.00000   2.28719
   A14        2.15855   0.00000  -0.00001   0.00001   0.00000   2.15855
   A15        1.83402   0.00000   0.00000   0.00000   0.00000   1.83402
   A16        1.90863   0.00000   0.00001  -0.00001   0.00000   1.90863
   A17        2.23703   0.00000  -0.00004  -0.00001  -0.00005   2.23698
   A18        2.13709   0.00000   0.00004   0.00002   0.00006   2.13715
   A19        1.90247   0.00000  -0.00001   0.00001   0.00000   1.90247
   A20        2.18807   0.00000   0.00000   0.00000   0.00000   2.18807
   A21        2.19244   0.00000   0.00001  -0.00001   0.00000   2.19244
   A22        1.91087   0.00000   0.00002  -0.00001   0.00001   1.91088
   A23        2.17147   0.00000   0.00001   0.00001   0.00002   2.17149
   A24        2.20083   0.00000  -0.00003  -0.00001  -0.00003   2.20079
   A25        1.86855   0.00000  -0.00002   0.00001  -0.00001   1.86854
   A26        2.13089   0.00000   0.00004  -0.00003   0.00001   2.13089
   A27        2.22925   0.00000  -0.00011   0.00002  -0.00009   2.22916
   A28        1.93545   0.00000  -0.00002   0.00000  -0.00002   1.93543
   A29        1.93027   0.00000  -0.00002   0.00000  -0.00001   1.93025
   A30        1.94467   0.00000   0.00001   0.00000   0.00001   1.94468
   A31        1.88431   0.00000   0.00000   0.00000   0.00000   1.88430
   A32        1.88294   0.00000   0.00002   0.00000   0.00002   1.88297
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   A35        1.91323   0.00000  -0.00005   0.00000  -0.00005   1.91318
   A36        1.91711   0.00000   0.00000   0.00001   0.00001   1.91712
   A37        1.88561   0.00000   0.00005  -0.00001   0.00004   1.88565
   A38        1.89955   0.00000  -0.00002   0.00000  -0.00001   1.89954
   A39        1.86769   0.00000   0.00002  -0.00001   0.00001   1.86770
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   A41        1.92857   0.00000   0.00002   0.00001   0.00003   1.92860
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   A43        1.88332   0.00000  -0.00001   0.00000  -0.00001   1.88331
   A44        1.90609   0.00000   0.00001  -0.00001  -0.00001   1.90609
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   A50        1.76349  -0.00002  -0.00003  -0.00016  -0.00019   1.76330
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   A54        1.88905   0.00000   0.00001   0.00000   0.00001   1.88905
   A55        1.88673   0.00000   0.00001   0.00000   0.00001   1.88674
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   A57        1.96911   0.00001   0.00001   0.00002   0.00004   1.96914
   A58        1.90708   0.00000   0.00000  -0.00001  -0.00002   1.90706
   A59        1.91347   0.00000  -0.00002   0.00001  -0.00001   1.91345
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   A73        2.16876   0.00000   0.00001   0.00000   0.00001   2.16877
   A74        2.20048   0.00000  -0.00002   0.00000  -0.00002   2.20047
   A75        1.86506   0.00000  -0.00001   0.00000  -0.00001   1.86505
   A76        2.12860   0.00000  -0.00005   0.00003  -0.00002   2.12857
   A77        2.27353   0.00000   0.00012  -0.00010   0.00003   2.27355
   A78        1.94332   0.00000   0.00001   0.00000   0.00001   1.94333
   A79        1.94377   0.00000   0.00000   0.00000   0.00000   1.94377
   A80        1.92192   0.00000   0.00000  -0.00001   0.00000   1.92191
   A81        1.89380   0.00000   0.00000   0.00000   0.00000   1.89380
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   A83        1.87891   0.00000   0.00000   0.00000   0.00000   1.87891
   A84        1.95878   0.00000   0.00002   0.00000   0.00002   1.95881
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   A86        1.90938   0.00000   0.00000  -0.00001  -0.00001   1.90937
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   A89        1.85695   0.00000   0.00000  -0.00001  -0.00001   1.85694
   A90        2.29559   0.00001   0.00000   0.00001   0.00001   2.29559
   A91        2.15874  -0.00001   0.00001  -0.00002  -0.00001   2.15873
   A92        1.82885   0.00000  -0.00001   0.00001   0.00000   1.82885
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   A95        2.12363   0.00000   0.00000   0.00001   0.00001   2.12363
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   A103       2.23044  -0.00001  -0.00007   0.00002  -0.00006   2.23039
   A104       2.18604   0.00001   0.00008  -0.00002   0.00007   2.18611
   A105       1.76527   0.00000   0.00013   0.00018   0.00031   1.76557
   A106       2.01961   0.00001  -0.00016   0.00008  -0.00008   2.01954
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   A109       2.91389   0.00002   0.00006   0.00026   0.00032   2.91421
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   D11        1.40844  -0.00001  -0.00101  -0.00046  -0.00147   1.40697
   D12        0.47766   0.00000  -0.00107  -0.00039  -0.00146   0.47620
   D13       -2.76663   0.00000  -0.00105  -0.00046  -0.00151  -2.76814
   D14        2.50655   0.00000  -0.00108  -0.00040  -0.00148   2.50508
   D15       -0.73774  -0.00001  -0.00105  -0.00047  -0.00152  -0.73926
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   D18       -0.01775   0.00000  -0.00002   0.00002   0.00001  -0.01775
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   D21        0.10893   0.00000  -0.00010  -0.00005  -0.00016   0.10878
   D22        0.00789   0.00000   0.00002  -0.00009  -0.00007   0.00782
   D23       -3.11282   0.00000  -0.00008  -0.00011  -0.00019  -3.11301
   D24        0.02139   0.00000   0.00000   0.00006   0.00006   0.02145
   D25       -2.79607   0.00000   0.00029   0.00005   0.00034  -2.79573
   D26       -3.09107   0.00000  -0.00018   0.00004  -0.00014  -3.09121
   D27        0.37465   0.00000   0.00011   0.00004   0.00014   0.37480
   D28        0.00531   0.00000  -0.00002   0.00013   0.00011   0.00542
   D29       -3.13001   0.00000   0.00001   0.00009   0.00011  -3.12990
   D30        3.12595   0.00001   0.00008   0.00015   0.00023   3.12618
   D31       -0.00937   0.00000   0.00012   0.00011   0.00023  -0.00914
   D32       -0.01616   0.00000   0.00001  -0.00012  -0.00010  -0.01626
   D33        2.77730  -0.00001  -0.00026  -0.00013  -0.00038   2.77692
   D34        3.11902   0.00000  -0.00003  -0.00008  -0.00010   3.11892
   D35       -0.37070   0.00000  -0.00029  -0.00008  -0.00038  -0.37108
   D36        1.26035   0.00000   0.00037   0.00005   0.00042   1.26077
   D37        3.09217   0.00000   0.00036   0.00008   0.00045   3.09262
   D38       -0.56006   0.00000   0.00045   0.00005   0.00050  -0.55957
   D39       -1.48609   0.00000   0.00069   0.00005   0.00074  -1.48535
   D40        0.34573   0.00000   0.00069   0.00008   0.00077   0.34650
   D41        2.97668   0.00000   0.00077   0.00005   0.00082   2.97750
   D42       -0.96535   0.00000  -0.00054  -0.00001  -0.00056  -0.96590
   D43        1.14215   0.00000  -0.00052  -0.00002  -0.00054   1.14161
   D44       -3.09357   0.00000  -0.00052  -0.00003  -0.00055  -3.09411
   D45       -3.05524   0.00000  -0.00052  -0.00001  -0.00053  -3.05577
   D46       -0.94774   0.00000  -0.00049  -0.00002  -0.00051  -0.94825
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   D48        1.13237   0.00000  -0.00052  -0.00001  -0.00054   1.13183
   D49       -3.04332   0.00000  -0.00050  -0.00002  -0.00052  -3.04384
   D50       -0.99585   0.00000  -0.00050  -0.00003  -0.00053  -0.99638
   D51       -0.93932   0.00000  -0.00009  -0.00015  -0.00023  -0.93956
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   D53       -3.04306   0.00000  -0.00008  -0.00014  -0.00023  -3.04329
   D54       -3.06238   0.00000  -0.00006  -0.00014  -0.00020  -3.06258
   D55       -0.97485   0.00000  -0.00007  -0.00013  -0.00020  -0.97504
   D56        1.11707   0.00000  -0.00006  -0.00014  -0.00020   1.11687
   D57        1.19868   0.00000  -0.00010  -0.00013  -0.00023   1.19845
   D58       -2.99698   0.00000  -0.00011  -0.00011  -0.00022  -2.99720
   D59       -0.90506   0.00000  -0.00010  -0.00012  -0.00022  -0.90529
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   D67       -0.02394   0.00000  -0.00003   0.00006   0.00003  -0.02391
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   D74        3.09617   0.00000   0.00012  -0.00001   0.00011   3.09628
   D75       -3.12618   0.00000   0.00010   0.00004   0.00014  -3.12604
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   D79       -3.11408   0.00000   0.00012   0.00001   0.00013  -3.11395
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   D81        1.57786   0.00000  -0.00002   0.00076   0.00074   1.57860
   D82       -1.48607   0.00000  -0.00010   0.00072   0.00062  -1.48545
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   D85       -2.56043   0.00000  -0.00005   0.00080   0.00075  -2.55968
   D86        0.65883   0.00000  -0.00013   0.00076   0.00063   0.65946
   D87       -3.06058   0.00000  -0.00007  -0.00005  -0.00012  -3.06069
   D88        0.13484   0.00000  -0.00010  -0.00003  -0.00013   0.13471
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   D116       1.06179   0.00000  -0.00003   0.00007   0.00003   1.06182
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   D118      -3.09451   0.00000  -0.00003   0.00007   0.00003  -3.09448
   D119      -3.13835   0.00000  -0.00003   0.00006   0.00003  -3.13832
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   D122      -0.02308   0.00000   0.00044  -0.00003   0.00040  -0.02267
   D123       3.11388   0.00000   0.00047   0.00000   0.00046   3.11434
   D124       2.10284   0.00000   0.00044  -0.00002   0.00043   2.10326
   D125      -1.04340   0.00000   0.00047   0.00001   0.00049  -1.04291
   D126      -2.14810   0.00000   0.00043  -0.00002   0.00040  -2.14769
   D127       0.98886   0.00000   0.00046   0.00001   0.00046   0.98932
   D128       3.13735   0.00000  -0.00001  -0.00002  -0.00003   3.13731
   D129       0.00430   0.00000  -0.00003   0.00007   0.00004   0.00434
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   D133       0.00083   0.00000   0.00000   0.00001   0.00002   0.00084
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   D138       3.13438   0.00000   0.00005   0.00002   0.00006   3.13444
   D139      -0.00387   0.00000  -0.00027  -0.00003  -0.00029  -0.00416
   D140       0.00061   0.00000  -0.00001   0.00008   0.00007   0.00068
   D141       3.14007   0.00000  -0.00011  -0.00001  -0.00012   3.13996
   D142      -3.13843   0.00000  -0.00001   0.00003   0.00002  -3.13841
   D143       0.00104   0.00000  -0.00011  -0.00006  -0.00017   0.00087
   D144      -0.00075   0.00000  -0.00001  -0.00011  -0.00013  -0.00087
   D145       3.13761   0.00000   0.00029  -0.00007   0.00022   3.13783
   D146      -3.14017   0.00000   0.00009  -0.00002   0.00007  -3.14010
   D147      -0.00181   0.00000   0.00039   0.00002   0.00041  -0.00140
   D148      -1.24467   0.00000   0.00013   0.00016   0.00029  -1.24439
   D149       0.96710   0.00000  -0.00005   0.00014   0.00009   0.96720
   D150       2.96451   0.00000  -0.00025   0.00020  -0.00005   2.96446
   D151       1.90084   0.00000  -0.00024   0.00011  -0.00013   1.90071
   D152      -2.17057   0.00000  -0.00041   0.00009  -0.00032  -2.17089
   D153      -0.17316  -0.00001  -0.00061   0.00015  -0.00047  -0.17363
   D154      -0.40042   0.00000   0.00004  -0.00016  -0.00013  -0.40054
   D155       2.06288   0.00000   0.00009  -0.00004   0.00004   2.06292
   D156       0.94659   0.00001   0.00037   0.00077   0.00114   0.94773
   D157      -1.40602  -0.00001   0.00041   0.00051   0.00092  -1.40510
   D158      -0.61626  -0.00001  -0.00031  -0.00050  -0.00081  -0.61707
   D159      -2.82463  -0.00001  -0.00011  -0.00046  -0.00057  -2.82520
   D160       1.46017  -0.00001   0.00010  -0.00051  -0.00041   1.45977
   D161       1.64210   0.00000  -0.00024  -0.00019  -0.00043   1.64167
   D162      -0.56627   0.00001  -0.00004  -0.00015  -0.00019  -0.56646
   D163      -2.56465   0.00001   0.00017  -0.00020  -0.00003  -2.56468
         Item               Value     Threshold  Converged?
 Maximum Force            0.000051     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.003515     0.001800     NO 
 RMS     Displacement     0.000609     0.001200     YES
 Predicted change in Energy=-5.507459D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756911   -2.926545    3.048103
      2          6           0       -2.327805   -3.745260    1.796803
      3          6           0       -1.142279   -3.145194    1.093408
      4          6           0       -1.067409   -2.258652    0.031842
      5          7           0        0.185907   -3.325008    1.513792
      6          6           0        1.009495   -2.560201    0.729833
      7          7           0        0.273250   -1.889502   -0.173169
      8          6           0       -4.372846   -0.065360    1.123158
      9          6           0       -5.058833    0.873903    0.106249
     10          6           0       -5.130086    0.279417   -1.328615
     11          6           0       -3.757747   -0.144867   -1.805855
     12          8           0       -2.893963    0.886426   -1.991906
     13          8           0       -3.406275   -1.345602   -1.953553
     14          6           0       -1.588115    3.968089    2.839712
     15          6           0       -1.477511    4.301276    1.325544
     16          6           0       -0.506301    3.410419    0.601754
     17          6           0       -0.683249    2.200968   -0.049661
     18          7           0        0.874868    3.654891    0.541722
     19          6           0        1.481877    2.616590   -0.118021
     20          7           0        0.559513    1.710580   -0.479661
     21          6           0        5.760461    0.222617    2.232460
     22          6           0        6.112948   -0.178824    0.784953
     23          6           0        4.893219   -0.287742   -0.088476
     24          6           0        3.545904   -0.116089    0.188894
     25          7           0        4.939874   -0.606990   -1.454486
     26          6           0        3.663244   -0.620973   -1.955226
     27          7           0        2.794074   -0.324921   -0.977109
     28          1           0       -3.636487   -3.385284    3.514947
     29          1           0       -3.012035   -1.899479    2.770415
     30          1           0       -1.957457   -2.891555    3.799853
     31          1           0       -3.160862   -3.783668    1.086646
     32          1           0       -2.115701   -4.783583    2.088393
     33          1           0       -1.870074   -1.897119   -0.593580
     34          1           0        0.485875   -3.936849    2.262877
     35          1           0        2.081118   -2.519412    0.831192
     36          1           0       -4.863233   -1.047623    1.141590
     37          1           0       -4.423917    0.357682    2.135203
     38          1           0       -3.314977   -0.221262    0.874683
     39          1           0       -6.083702    1.089215    0.436391
     40          1           0       -4.525902    1.833203    0.066488
     41          1           0       -5.779897   -0.601265   -1.346853
     42          1           0       -5.534165    1.032419   -2.015683
     43          1           0       -1.916994    2.932466    2.985662
     44          1           0       -2.316930    4.630545    3.321187
     45          1           0       -0.625664    4.095677    3.351834
     46          1           0       -2.462158    4.189340    0.857814
     47          1           0       -1.192116    5.355100    1.199208
     48          1           0       -1.606416    1.690595   -0.269899
     49          1           0        1.340267    4.479609    0.900212
     50          1           0        2.538371    2.561701   -0.320420
     51          1           0        5.260116    1.198233    2.265633
     52          1           0        5.106466   -0.520358    2.705330
     53          1           0        6.671497    0.294951    2.835720
     54          1           0        6.649616   -1.138936    0.792446
     55          1           0        6.806459    0.561183    0.359185
     56          1           0        3.078938    0.144332    1.123882
     57          1           0        5.781101   -0.794939   -1.987306
     58          1           0        3.413829   -0.836826   -2.982190
     59          8           0       -0.662217   -0.178872   -2.396418
     60          1           0       -0.983745   -1.056906   -2.698235
     61          1           0       -1.921549    0.546251   -2.243663
     62         29           0        0.786525   -0.208546   -1.194922
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1709384      0.0990089      0.0836847
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.2759239935 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20469 LenP2D=   77537.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.52D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000067    0.000021    0.000019 Ang=   0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96882297     A.U. after   11 cycles
            NFock= 11  Conv=0.37D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20469 LenP2D=   77537.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002403    0.000003950    0.000002179
      3        6           0.000004935   -0.000003901    0.000006621
      4        6          -0.000005707    0.000006280   -0.000005437
      5        7          -0.000003660   -0.000003843   -0.000009159
      6        6          -0.000004076    0.000007649    0.000010921
      7        7           0.000007562   -0.000005771   -0.000010762
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000003465   -0.000014223    0.000006348
     10        6           0.000004287   -0.000000584    0.000003857
     11        6           0.000017440    0.000024375   -0.000004878
     12        8           0.000008134   -0.000029997   -0.000013400
     13        8          -0.000003780   -0.000004393    0.000000129
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000004730   -0.000006345    0.000007903
     16        6          -0.000009281   -0.000004012    0.000009651
     17        6           0.000002434    0.000006338    0.000002457
     18        7           0.000008703    0.000002234   -0.000002389
     19        6          -0.000002426   -0.000001234   -0.000004777
     20        7          -0.000009034    0.000009394   -0.000007664
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000010954   -0.000003313    0.000005227
     23        6           0.000000940    0.000006190    0.000007531
     24        6           0.000000994    0.000001270   -0.000002666
     25        7           0.000000972    0.000002147   -0.000001501
     26        6          -0.000000908   -0.000003497   -0.000000339
     27        7          -0.000005045   -0.000006522    0.000007027
     28        1           0.000001890    0.000000761   -0.000000836
     29        1          -0.000000019    0.000001269   -0.000001106
     30        1           0.000000045   -0.000000670    0.000000451
     31        1           0.000000651    0.000001020   -0.000000504
     32        1          -0.000002737   -0.000001957   -0.000001447
     33        1           0.000000905   -0.000003250   -0.000001757
     34        1           0.000000773    0.000003975    0.000002061
     35        1           0.000000415   -0.000003576   -0.000003012
     36        1           0.000003447    0.000002926   -0.000002025
     37        1           0.000000044   -0.000000736   -0.000002483
     38        1          -0.000004889   -0.000000025    0.000001305
     39        1          -0.000000894    0.000001913   -0.000001508
     40        1          -0.000000218    0.000003469    0.000000035
     41        1          -0.000001368    0.000001069   -0.000000474
     42        1          -0.000001743   -0.000001725    0.000000970
     43        1           0.000000539    0.000003884   -0.000001678
     44        1           0.000001886   -0.000000512   -0.000001194
     45        1          -0.000003842   -0.000000941   -0.000000921
     46        1          -0.000000935   -0.000000812    0.000000381
     47        1          -0.000001139    0.000001578   -0.000001819
     48        1           0.000001322    0.000000229    0.000002168
     49        1          -0.000000454    0.000000714   -0.000001442
     50        1           0.000000864   -0.000000910    0.000003732
     51        1           0.000000462   -0.000002493   -0.000002266
     52        1          -0.000000270   -0.000000296    0.000001245
     53        1          -0.000000863   -0.000002681   -0.000000627
     54        1           0.000001406   -0.000000032    0.000000397
     55        1           0.000004555    0.000002027   -0.000001344
     56        1          -0.000000095    0.000005137   -0.000002197
     57        1           0.000000040    0.000000135    0.000000269
     58        1           0.000000307    0.000000071    0.000000335
     59        8          -0.000058462    0.000012673    0.000017072
     60        1           0.000004774    0.000005285   -0.000022466
     61        1           0.000028796   -0.000012699    0.000025739
     62       29           0.000013135   -0.000000743    0.000001547
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000058462 RMS     0.000007623

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000051743 RMS     0.000004453
 Search for a local minimum.
 Step number  43 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39   40   41
                                                     42   43
 DE= -8.85D-08 DEPred=-5.51D-08 R= 1.61D+00
 Trust test= 1.61D+00 RLast= 5.93D-03 DXMaxT set to 1.62D+00
 ITU=  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  1  0
     Eigenvalues ---    0.00052   0.00133   0.00213   0.00248   0.00272
     Eigenvalues ---    0.00306   0.00323   0.00362   0.00445   0.00514
     Eigenvalues ---    0.00707   0.01011   0.01215   0.01551   0.01621
     Eigenvalues ---    0.01700   0.01802   0.01905   0.02016   0.02144
     Eigenvalues ---    0.02248   0.02276   0.02330   0.02358   0.02401
     Eigenvalues ---    0.02434   0.02507   0.02610   0.02688   0.02736
     Eigenvalues ---    0.02880   0.03008   0.03439   0.03490   0.03560
     Eigenvalues ---    0.03655   0.03982   0.04058   0.04177   0.04314
     Eigenvalues ---    0.04383   0.04428   0.04620   0.04911   0.05169
     Eigenvalues ---    0.05362   0.05409   0.05448   0.05462   0.05477
     Eigenvalues ---    0.05488   0.05522   0.05568   0.05588   0.05593
     Eigenvalues ---    0.05609   0.06307   0.07891   0.08570   0.08893
     Eigenvalues ---    0.09103   0.09437   0.09441   0.09584   0.10122
     Eigenvalues ---    0.10610   0.11770   0.12256   0.12483   0.12622
     Eigenvalues ---    0.12902   0.12912   0.13103   0.13318   0.14385
     Eigenvalues ---    0.14877   0.15732   0.15918   0.15959   0.15982
     Eigenvalues ---    0.15987   0.15991   0.15995   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16003   0.16005   0.16006   0.16010
     Eigenvalues ---    0.16024   0.16039   0.16060   0.16107   0.16134
     Eigenvalues ---    0.16370   0.16521   0.17322   0.17966   0.19794
     Eigenvalues ---    0.21036   0.21786   0.22269   0.22440   0.22685
     Eigenvalues ---    0.22849   0.22959   0.22982   0.23261   0.23915
     Eigenvalues ---    0.24460   0.24787   0.24984   0.25241   0.25460
     Eigenvalues ---    0.28054   0.28773   0.29211   0.29506   0.30181
     Eigenvalues ---    0.30995   0.31859   0.32282   0.33086   0.34067
     Eigenvalues ---    0.35274   0.36957   0.37141   0.37200   0.37209
     Eigenvalues ---    0.37220   0.37222   0.37227   0.37229   0.37229
     Eigenvalues ---    0.37229   0.37230   0.37230   0.37231   0.37231
     Eigenvalues ---    0.37232   0.37233   0.37234   0.37242   0.37249
     Eigenvalues ---    0.37251   0.37267   0.37270   0.37285   0.37337
     Eigenvalues ---    0.37450   0.37513   0.37694   0.39973   0.43194
     Eigenvalues ---    0.43822   0.43835   0.46883   0.47011   0.47219
     Eigenvalues ---    0.47688   0.47696   0.47701   0.50471   0.50839
     Eigenvalues ---    0.51044   0.57074   0.58248   0.58605   0.59696
     Eigenvalues ---    0.59848   0.60047   0.73817   0.754131000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    43   42   41   40   39
 RFO step:  Lambda=-1.49569405D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.46427   -0.23522   -0.36774    0.07142    0.06727
 Iteration  1 RMS(Cart)=  0.00046420 RMS(Int)=  0.00000011
 Iteration  2 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000007
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041   0.00000   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069   0.00000   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175   0.00000   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799   0.00000   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808   0.00000   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00000   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345   0.00000   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351   0.00000   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787   0.00000   0.00000   0.00000   0.00000   3.83787
   X21       10.66071   0.00000   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708   0.00000   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703   0.00001   0.00000   0.00000   0.00000   4.16703
    R1        2.93983   0.00000  -0.00001   0.00000  -0.00001   2.93982
    R2        2.07185   0.00000   0.00000   0.00000   0.00000   2.07184
    R3        2.06756   0.00000   0.00000   0.00000   0.00001   2.06756
    R4        2.07481   0.00000   0.00000   0.00000   0.00001   2.07482
    R5        2.84108   0.00000  -0.00001   0.00000  -0.00001   2.84107
    R6        2.06990   0.00000   0.00000   0.00000   0.00000   2.06990
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   R17        2.91955  -0.00001   0.00001  -0.00002   0.00000   2.91954
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   R28        2.38069   0.00000   0.00001   0.00001   0.00002   2.38071
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   D63       -0.20031   0.00000   0.00010   0.00014   0.00024  -0.20007
   D64        0.94267   0.00000   0.00017   0.00006   0.00023   0.94290
   D65       -2.26309   0.00000   0.00013   0.00015   0.00028  -2.26281
   D66        3.05483   0.00000  -0.00009   0.00003  -0.00006   3.05477
   D67       -0.02391   0.00000  -0.00005  -0.00005  -0.00011  -0.02402
   D68       -3.11378   0.00000  -0.00001  -0.00012  -0.00013  -3.11391
   D69       -0.04133   0.00000  -0.00005  -0.00003  -0.00008  -0.04141
   D70       -0.56322   0.00000   0.00005  -0.00006  -0.00001  -0.56323
   D71        0.39369   0.00000   0.00015   0.00010   0.00025   0.39394
   D72       -1.03664   0.00000   0.00007  -0.00009  -0.00002  -1.03666
   D73        1.06756   0.00000   0.00008  -0.00011  -0.00003   1.06752
   D74        3.09628   0.00000   0.00005  -0.00011  -0.00006   3.09622
   D75       -3.12604   0.00000   0.00008  -0.00009  -0.00001  -3.12605
   D76       -1.02185   0.00000   0.00009  -0.00011  -0.00002  -1.02187
   D77        1.00688   0.00000   0.00006  -0.00011  -0.00005   1.00683
   D78        1.06505   0.00000   0.00007  -0.00009  -0.00001   1.06504
   D79       -3.11395   0.00000   0.00008  -0.00010  -0.00002  -3.11397
   D80       -1.08522   0.00000   0.00006  -0.00011  -0.00005  -1.08527
   D81        1.57860   0.00000   0.00029   0.00038   0.00067   1.57927
   D82       -1.48545   0.00000   0.00013   0.00031   0.00044  -1.48501
   D83       -0.53497   0.00000   0.00028   0.00040   0.00068  -0.53428
   D84        2.68417   0.00000   0.00012   0.00032   0.00045   2.68462
   D85       -2.55968   0.00000   0.00030   0.00041   0.00071  -2.55897
   D86        0.65946   0.00000   0.00014   0.00033   0.00047   0.65994
   D87       -3.06069   0.00000  -0.00017  -0.00002  -0.00019  -3.06089
   D88        0.13471   0.00000  -0.00017  -0.00003  -0.00020   0.13451
   D89        0.01404   0.00000  -0.00004   0.00004   0.00001   0.01405
   D90       -3.07374   0.00000  -0.00003   0.00003   0.00000  -3.07374
   D91        3.07632   0.00000   0.00015   0.00001   0.00016   3.07648
   D92       -0.09857   0.00000   0.00004   0.00002   0.00006  -0.09851
   D93       -0.00509   0.00000   0.00003  -0.00005  -0.00002  -0.00511
   D94        3.10321   0.00000  -0.00008  -0.00004  -0.00013   3.10308
   D95       -0.01803   0.00000   0.00003  -0.00002   0.00001  -0.01802
   D96        2.95047   0.00000   0.00009  -0.00023  -0.00015   2.95033
   D97        3.07371   0.00000   0.00002  -0.00001   0.00001   3.07373
   D98       -0.24097   0.00000   0.00008  -0.00023  -0.00014  -0.24111
   D99       -0.00608   0.00000  -0.00001   0.00004   0.00003  -0.00606
   D100       3.11938   0.00000   0.00003   0.00002   0.00005   3.11944
   D101      -3.11425   0.00000   0.00010   0.00003   0.00013  -3.11412
   D102       0.01121   0.00000   0.00015   0.00001   0.00016   0.01137
   D103       0.01458   0.00000  -0.00001  -0.00001  -0.00002   0.01456
   D104      -2.93432   0.00000  -0.00007   0.00022   0.00015  -2.93418
   D105      -3.11052   0.00000  -0.00006   0.00001  -0.00005  -3.11057
   D106       0.22376   0.00000  -0.00012   0.00024   0.00012   0.22388
   D107      -0.97975   0.00001   0.00025  -0.00002   0.00023  -0.97951
   D108      -2.82353   0.00001   0.00011  -0.00002   0.00009  -2.82344
   D109       0.84953   0.00000   0.00017  -0.00007   0.00011   0.84963
   D110       1.94412   0.00000   0.00033  -0.00029   0.00004   1.94417
   D111       0.10034   0.00000   0.00018  -0.00028  -0.00010   0.10024
   D112      -2.50979   0.00000   0.00024  -0.00033  -0.00009  -2.50987
   D113      -1.05450   0.00000   0.00000  -0.00008  -0.00008  -1.05458
   D114       3.10020   0.00000   0.00000  -0.00009  -0.00009   3.10012
   D115       1.07239   0.00000   0.00001  -0.00008  -0.00007   1.07232
   D116       1.06182   0.00000   0.00001  -0.00008  -0.00008   1.06175
   D117      -1.06667   0.00000   0.00001  -0.00009  -0.00008  -1.06675
   D118      -3.09448   0.00000   0.00002  -0.00008  -0.00006  -3.09454
   D119      -3.13832   0.00000   0.00000  -0.00008  -0.00008  -3.13840
   D120       1.01638   0.00000  -0.00001  -0.00008  -0.00009   1.01629
   D121      -1.01143   0.00000   0.00001  -0.00008  -0.00007  -1.01150
   D122      -0.02267   0.00000  -0.00004   0.00016   0.00011  -0.02256
   D123       3.11434   0.00000   0.00006   0.00016   0.00022   3.11456
   D124       2.10326   0.00000  -0.00003   0.00016   0.00013   2.10339
   D125      -1.04291   0.00000   0.00007   0.00016   0.00023  -1.04268
   D126      -2.14769   0.00000  -0.00006   0.00016   0.00010  -2.14759
   D127       0.98932   0.00000   0.00005   0.00016   0.00021   0.98953
   D128       3.13731   0.00000   0.00008   0.00004   0.00012   3.13743
   D129       0.00434   0.00000   0.00011   0.00001   0.00012   0.00446
   D130      -0.00034   0.00000  -0.00001   0.00004   0.00003  -0.00031
   D131      -3.13331   0.00000   0.00003   0.00001   0.00004  -3.13327
   D132      -3.13824   0.00000  -0.00008  -0.00001  -0.00009  -3.13833
   D133       0.00084   0.00000  -0.00004   0.00000  -0.00004   0.00080
   D134      -0.00020   0.00000   0.00000  -0.00001  -0.00001  -0.00020
   D135       3.13889   0.00000   0.00003   0.00000   0.00004   3.13892
   D136       0.00076   0.00000   0.00002  -0.00006  -0.00004   0.00072
   D137      -3.13785   0.00000  -0.00012  -0.00009  -0.00021  -3.13806
   D138       3.13444   0.00000  -0.00002  -0.00003  -0.00005   3.13439
   D139      -0.00416   0.00000  -0.00016  -0.00006  -0.00022  -0.00438
   D140       0.00068   0.00000   0.00001  -0.00003  -0.00002   0.00066
   D141       3.13996   0.00000  -0.00009   0.00002  -0.00007   3.13989
   D142      -3.13841   0.00000  -0.00002  -0.00004  -0.00006  -3.13847
   D143       0.00087   0.00000  -0.00012   0.00001  -0.00011   0.00076
   D144      -0.00087   0.00000  -0.00002   0.00005   0.00004  -0.00084
   D145       3.13783   0.00000   0.00012   0.00008   0.00020   3.13803
   D146      -3.14010   0.00000   0.00008   0.00001   0.00009  -3.14001
   D147      -0.00140   0.00000   0.00022   0.00003   0.00025  -0.00115
   D148      -1.24439  -0.00001   0.00007  -0.00004   0.00002  -1.24436
   D149       0.96720  -0.00001   0.00002  -0.00006  -0.00004   0.96716
   D150       2.96446   0.00000  -0.00014   0.00000  -0.00014   2.96432
   D151       1.90071   0.00000  -0.00010  -0.00008  -0.00017   1.90053
   D152      -2.17089   0.00000  -0.00014  -0.00010  -0.00024  -2.17113
   D153      -0.17363   0.00000  -0.00030  -0.00004  -0.00034  -0.17397
   D154      -0.40054   0.00000  -0.00006  -0.00006  -0.00013  -0.40067
   D155       2.06292   0.00000   0.00003   0.00001   0.00005   2.06297
   D156       0.94773   0.00001   0.00019   0.00020   0.00039   0.94812
   D157      -1.40510  -0.00001   0.00001   0.00001   0.00001  -1.40508
   D158      -0.61707  -0.00001  -0.00040  -0.00025  -0.00064  -0.61771
   D159      -2.82520  -0.00001  -0.00030  -0.00021  -0.00052  -2.82572
   D160       1.45977  -0.00001  -0.00015  -0.00028  -0.00043   1.45934
   D161       1.64167   0.00000  -0.00014  -0.00008  -0.00021   1.64145
   D162      -0.56646   0.00000  -0.00004  -0.00004  -0.00009  -0.56655
   D163      -2.56468   0.00000   0.00011  -0.00011   0.00000  -2.56468
         Item               Value     Threshold  Converged?
 Maximum Force            0.000052     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.002019     0.001800     NO 
 RMS     Displacement     0.000464     0.001200     YES
 Predicted change in Energy=-3.732236D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756976   -2.925931    3.048505
      2          6           0       -2.328308   -3.744501    1.796966
      3          6           0       -1.142558   -3.144755    1.093686
      4          6           0       -1.067368   -2.258756    0.031687
      5          7           0        0.185498   -3.324279    1.514624
      6          6           0        1.009292   -2.559740    0.730648
      7          7           0        0.273337   -1.889571   -0.172997
      8          6           0       -4.372816   -0.064906    1.123241
      9          6           0       -5.058586    0.874201    0.106047
     10          6           0       -5.129961    0.279328   -1.328643
     11          6           0       -3.757703   -0.145269   -1.805859
     12          8           0       -2.893699    0.885848   -1.991995
     13          8           0       -3.406514   -1.346102   -1.953510
     14          6           0       -1.587983    3.968648    2.839381
     15          6           0       -1.477806    4.301068    1.325015
     16          6           0       -0.506509    3.410165    0.601414
     17          6           0       -0.683347    2.200682   -0.049969
     18          7           0        0.874643    3.654772    0.541340
     19          6           0        1.481732    2.616504   -0.118370
     20          7           0        0.559453    1.710390   -0.479986
     21          6           0        5.760491    0.222902    2.232582
     22          6           0        6.113007   -0.178672    0.785120
     23          6           0        4.893324   -0.287649   -0.088362
     24          6           0        3.545991   -0.115845    0.188858
     25          7           0        4.940057   -0.607267   -1.454277
     26          6           0        3.663467   -0.621320   -1.955113
     27          7           0        2.794233   -0.324983   -0.977137
     28          1           0       -3.636752   -3.384369    3.515263
     29          1           0       -3.011621   -1.898664    2.771105
     30          1           0       -1.957491   -2.891530    3.800254
     31          1           0       -3.161391   -3.782285    1.086807
     32          1           0       -2.116710   -4.783021    2.088224
     33          1           0       -1.869866   -1.897582   -0.594159
     34          1           0        0.485229   -3.935612    2.264217
     35          1           0        2.080880   -2.518823    0.832345
     36          1           0       -4.863671   -1.046922    1.142227
     37          1           0       -4.423479    0.358632    2.135100
     38          1           0       -3.315083   -0.221421    0.874610
     39          1           0       -6.083404    1.089834    0.436147
     40          1           0       -4.525450    1.833376    0.066006
     41          1           0       -5.779886   -0.601272   -1.346632
     42          1           0       -5.533992    1.032190   -2.015900
     43          1           0       -1.916542    2.933009    2.985933
     44          1           0       -2.316884    4.631151    3.320656
     45          1           0       -0.625466    4.096777    3.351239
     46          1           0       -2.462531    4.188572    0.857582
     47          1           0       -1.192792    5.354923    1.198060
     48          1           0       -1.606470    1.690218   -0.270170
     49          1           0        1.339958    4.479591    0.899706
     50          1           0        2.538233    2.561683   -0.320752
     51          1           0        5.260241    1.198567    2.265662
     52          1           0        5.106405   -0.519972    2.705483
     53          1           0        6.671505    0.295186    2.835880
     54          1           0        6.649660   -1.138793    0.792704
     55          1           0        6.806559    0.561283    0.359315
     56          1           0        3.078974    0.144884    1.123735
     57          1           0        5.781309   -0.795436   -1.986980
     58          1           0        3.414125   -0.837376   -2.982050
     59          8           0       -0.662048   -0.179448   -2.396531
     60          1           0       -0.983317   -1.057474   -2.698688
     61          1           0       -1.921294    0.545508   -2.243685
     62         29           0        0.786698   -0.208882   -1.194997
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1709484      0.0990057      0.0836870
 Standard basis: LANL2DZ (5D, 7F)
 There are   342 symmetry adapted cartesian basis functions of A   symmetry.
 There are   340 symmetry adapted basis functions of A   symmetry.
   340 basis functions,   884 primitive gaussians,   342 cartesian basis functions
   116 alpha electrons      115 beta electrons
       nuclear repulsion energy      3248.2931405842 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20469 LenP2D=   77539.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   340 RedAO= T EigKep=  1.52D-03  NBF=   340
 NBsUse=   340 1.00D-06 EigRej= -1.00D+00 NBFU=   340
 Initial guess from the checkpoint file:  "crystal_high_Cu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000079    0.000013    0.000006 Ang=   0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1493.96882301     A.U. after   11 cycles
            NFock= 11  Conv=0.34D-08     -V/T= 2.0542
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   23005 NPrTT=  163063 LenC2=   20469 LenP2D=   77539.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001190    0.000003006   -0.000000357
      3        6           0.000008313   -0.000008510   -0.000001275
      4        6          -0.000006938    0.000006887   -0.000000017
      5        7          -0.000011508    0.000005652    0.000004434
      6        6           0.000005733    0.000002336   -0.000008084
      7        7           0.000003696   -0.000010867    0.000004035
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000003830   -0.000010338    0.000007649
     10        6           0.000001665    0.000000859    0.000002877
     11        6           0.000027113    0.000022478   -0.000010942
     12        8          -0.000007153   -0.000043045   -0.000002230
     13        8           0.000000243    0.000011752    0.000000420
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000335   -0.000002632    0.000009719
     16        6          -0.000002873   -0.000004315   -0.000000589
     17        6           0.000000522    0.000005397    0.000005998
     18        7           0.000004235    0.000004779   -0.000002016
     19        6           0.000000555   -0.000007258   -0.000008809
     20        7          -0.000006149    0.000009977    0.000002650
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000006010    0.000000202    0.000004322
     23        6          -0.000006725    0.000004279    0.000009886
     24        6           0.000005970   -0.000001730    0.000000390
     25        7           0.000001986    0.000000433   -0.000006886
     26        6          -0.000003912   -0.000003098    0.000000282
     27        7          -0.000000472   -0.000004582    0.000009207
     28        1           0.000001170   -0.000000048   -0.000001619
     29        1           0.000000470    0.000000500   -0.000000510
     30        1          -0.000000182   -0.000000429   -0.000000574
     31        1           0.000000438    0.000000224    0.000000530
     32        1          -0.000000476   -0.000000290    0.000000228
     33        1           0.000000792   -0.000001024   -0.000002838
     34        1           0.000001198    0.000001162   -0.000000326
     35        1          -0.000000120   -0.000002474    0.000000045
     36        1           0.000004239   -0.000000043   -0.000000627
     37        1          -0.000000525   -0.000001971   -0.000002539
     38        1          -0.000000033   -0.000000955    0.000000786
     39        1          -0.000000649    0.000001817   -0.000003834
     40        1           0.000000415    0.000003082   -0.000000177
     41        1          -0.000001881   -0.000000310    0.000000382
     42        1           0.000000423   -0.000001908    0.000001535
     43        1           0.000000520    0.000003199   -0.000000097
     44        1           0.000001093    0.000000158   -0.000000436
     45        1          -0.000002168   -0.000000878    0.000000330
     46        1           0.000000256   -0.000000515   -0.000001106
     47        1          -0.000000442    0.000000607   -0.000001030
     48        1          -0.000000263    0.000000151    0.000000577
     49        1          -0.000000096   -0.000000986    0.000001087
     50        1           0.000000909    0.000000798    0.000002061
     51        1          -0.000000282   -0.000000537   -0.000002210
     52        1          -0.000000941   -0.000001239    0.000000463
     53        1           0.000000057   -0.000001501   -0.000001133
     54        1           0.000000128   -0.000000014    0.000001310
     55        1           0.000002647    0.000001145    0.000000006
     56        1          -0.000000249    0.000003205   -0.000000740
     57        1           0.000000008    0.000001845    0.000000169
     58        1           0.000000257   -0.000003158    0.000001311
     59        8          -0.000057778   -0.000000684    0.000010369
     60        1           0.000013316    0.000019760   -0.000014375
     61        1           0.000023910   -0.000013797    0.000019196
     62       29           0.000005911    0.000012241   -0.000010247
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000057778 RMS     0.000007707

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000044938 RMS     0.000004492
 Search for a local minimum.
 Step number  44 out of a maximum of  365
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39   40   41
                                                     42   43   44
 DE= -3.20D-08 DEPred=-3.73D-08 R= 8.58D-01
 Trust test= 8.58D-01 RLast= 4.13D-03 DXMaxT set to 1.62D+00
 ITU=  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  1  0
     Eigenvalues ---    0.00054   0.00125   0.00215   0.00251   0.00269
     Eigenvalues ---    0.00306   0.00323   0.00349   0.00422   0.00514
     Eigenvalues ---    0.00728   0.01017   0.01137   0.01525   0.01642
     Eigenvalues ---    0.01708   0.01801   0.01865   0.01943   0.02144
     Eigenvalues ---    0.02265   0.02276   0.02332   0.02360   0.02396
     Eigenvalues ---    0.02431   0.02486   0.02593   0.02690   0.02738
     Eigenvalues ---    0.02889   0.02991   0.03419   0.03522   0.03541
     Eigenvalues ---    0.03806   0.03965   0.04099   0.04161   0.04324
     Eigenvalues ---    0.04407   0.04427   0.04598   0.04910   0.05169
     Eigenvalues ---    0.05349   0.05401   0.05440   0.05461   0.05474
     Eigenvalues ---    0.05487   0.05522   0.05565   0.05589   0.05594
     Eigenvalues ---    0.05609   0.06197   0.07894   0.08325   0.08632
     Eigenvalues ---    0.08945   0.09402   0.09439   0.09584   0.10068
     Eigenvalues ---    0.10628   0.11231   0.12269   0.12429   0.12702
     Eigenvalues ---    0.12869   0.12908   0.13167   0.13339   0.14253
     Eigenvalues ---    0.14873   0.15754   0.15917   0.15954   0.15975
     Eigenvalues ---    0.15984   0.15989   0.15995   0.15996   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16005   0.16008   0.16011
     Eigenvalues ---    0.16023   0.16040   0.16052   0.16112   0.16168
     Eigenvalues ---    0.16370   0.16587   0.17201   0.18048   0.19789
     Eigenvalues ---    0.20960   0.21982   0.22269   0.22457   0.22707
     Eigenvalues ---    0.22837   0.22961   0.23008   0.23273   0.23925
     Eigenvalues ---    0.24513   0.24919   0.24981   0.25286   0.25415
     Eigenvalues ---    0.28065   0.28655   0.29216   0.29256   0.30142
     Eigenvalues ---    0.30934   0.31393   0.32308   0.32966   0.33328
     Eigenvalues ---    0.35354   0.36858   0.37142   0.37198   0.37208
     Eigenvalues ---    0.37221   0.37222   0.37227   0.37229   0.37229
     Eigenvalues ---    0.37229   0.37230   0.37230   0.37231   0.37231
     Eigenvalues ---    0.37232   0.37233   0.37234   0.37240   0.37243
     Eigenvalues ---    0.37262   0.37268   0.37270   0.37285   0.37338
     Eigenvalues ---    0.37478   0.37581   0.37683   0.39195   0.43197
     Eigenvalues ---    0.43637   0.43866   0.46929   0.47016   0.47223
     Eigenvalues ---    0.47688   0.47696   0.47705   0.50443   0.50789
     Eigenvalues ---    0.51136   0.57071   0.58299   0.58643   0.59778
     Eigenvalues ---    0.59874   0.60103   0.73745   0.790941000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    44   43   42   41   40
 RFO step:  Lambda=-1.33892788D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.61931   -0.38757   -0.48886    0.19973    0.05739
 Iteration  1 RMS(Cart)=  0.00035219 RMS(Int)=  0.00000008
 Iteration  2 RMS(Cart)=  0.00000011 RMS(Int)=  0.00000004
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.82041   0.00000   0.00000   0.00000   0.00000  -5.82041
    Y1       -3.67069   0.00000   0.00000   0.00000   0.00000  -3.67069
    Z1        6.21175   0.00000   0.00000   0.00000   0.00000   6.21175
    X8       -8.44799   0.00001   0.00000   0.00000   0.00000  -8.44799
    Y8        1.27808  -0.00001   0.00000   0.00000   0.00000   1.27808
    Z8        1.69547   0.00000   0.00000   0.00000   0.00000   1.69547
   X14       -2.73345   0.00000   0.00000   0.00000   0.00000  -2.73345
   Y14        8.96351   0.00000   0.00000   0.00000   0.00000   8.96351
   Z14        3.83787   0.00001   0.00000   0.00000   0.00000   3.83787
   X21       10.66071   0.00000   0.00000   0.00000   0.00000  10.66071
   Y21        0.91708   0.00000   0.00000   0.00000   0.00000   0.91708
   Z21        4.16703   0.00001   0.00000   0.00000   0.00000   4.16703
    R1        2.93982   0.00000   0.00000   0.00000  -0.00001   2.93982
    R2        2.07184   0.00000   0.00000   0.00000   0.00000   2.07184
    R3        2.06756   0.00000   0.00001   0.00000   0.00001   2.06757
    R4        2.07482   0.00000   0.00000   0.00000   0.00000   2.07482
    R5        2.84107   0.00000   0.00000  -0.00001  -0.00001   2.84106
    R6        2.06990   0.00000   0.00000   0.00000   0.00000   2.06990
    R7        2.07709   0.00000   0.00000   0.00000   0.00000   2.07709
    R8        2.61745   0.00000   0.00000   0.00000   0.00000   2.61745
    R9        2.65448  -0.00001   0.00000  -0.00001   0.00000   2.65447
   R10        2.65618   0.00000   0.00001   0.00000   0.00001   2.65619
   R11        2.04067   0.00000   0.00000   0.00000   0.00000   2.04067
   R12        2.58953   0.00000  -0.00002   0.00000  -0.00002   2.58951
   R13        1.91363   0.00000   0.00000   0.00000   0.00000   1.91363
   R14        2.54049   0.00000   0.00001   0.00000   0.00001   2.54050
   R15        2.03558   0.00000   0.00000   0.00000   0.00000   2.03558
   R16        3.84165   0.00000  -0.00012   0.00002  -0.00010   3.84155
   R17        2.91954  -0.00001  -0.00001  -0.00001  -0.00002   2.91953
   R18        2.07496   0.00000  -0.00001   0.00000   0.00000   2.07496
   R19        2.07510   0.00000   0.00000   0.00000   0.00000   2.07509
   R20        2.07450   0.00000  -0.00001   0.00001  -0.00001   2.07449
   R21        2.93809   0.00000  -0.00001  -0.00001  -0.00002   2.93806
   R22        2.07501   0.00000   0.00000   0.00000   0.00000   2.07502
   R23        2.07514   0.00000   0.00000   0.00000   0.00001   2.07514
   R24        2.86037   0.00000   0.00001   0.00000   0.00000   2.86037
   R25        2.06852   0.00000   0.00000   0.00000   0.00000   2.06852
   R26        2.07213   0.00000   0.00000   0.00000   0.00000   2.07213
   R27        2.56638  -0.00004   0.00001  -0.00004  -0.00003   2.56635
   R28        2.38071  -0.00001   0.00001   0.00001   0.00002   2.38072
   R29        2.00414  -0.00002   0.00002   0.00008   0.00010   2.00424
   R30        4.82176  -0.00001   0.00069  -0.00004   0.00066   4.82241
   R31        2.93726  -0.00001  -0.00001  -0.00001  -0.00002   2.93724
   R32        2.07179   0.00000   0.00000   0.00000   0.00000   2.07179
   R33        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
   R34        2.07427   0.00000  -0.00001   0.00000   0.00000   2.07427
   R35        2.84134   0.00000  -0.00001  -0.00001  -0.00002   2.84132
   R36        2.07081   0.00000   0.00000   0.00000   0.00000   2.07081
   R37        2.07695   0.00000   0.00000   0.00000   0.00000   2.07695
   R38        2.61740  -0.00001   0.00000  -0.00001  -0.00002   2.61739
   R39        2.65305   0.00000   0.00002   0.00000   0.00002   2.65307
   R40        2.65226   0.00000   0.00000   0.00000   0.00001   2.65226
   R41        2.03637   0.00000  -0.00001   0.00000   0.00000   2.03636
   R42        2.59228   0.00000  -0.00001   0.00000   0.00000   2.59228
   R43        1.91345   0.00000   0.00000   0.00000   0.00000   1.91345
   R44        2.53703   0.00000   0.00001   0.00000   0.00000   2.53703
   R45        2.03544   0.00000   0.00000   0.00000   0.00000   2.03544
   R46        3.89416   0.00001   0.00011   0.00004   0.00015   3.89431
   R47        2.91574  -0.00001  -0.00001  -0.00001  -0.00002   2.91572
   R48        2.07291   0.00000  -0.00001   0.00000   0.00000   2.07290
   R49        2.07296   0.00000   0.00000   0.00000   0.00000   2.07296
   R50        2.06935   0.00000   0.00000   0.00000   0.00000   2.06935
   R51        2.84244   0.00000  -0.00001   0.00000  -0.00001   2.84242
   R52        2.07860   0.00000   0.00000   0.00000   0.00000   2.07860
   R53        2.07858   0.00000   0.00001   0.00000   0.00001   2.07858
   R54        2.61962  -0.00001   0.00001  -0.00001   0.00000   2.61962
   R55        2.65240   0.00000  -0.00001   0.00001   0.00000   2.65240
   R56        2.65130   0.00000   0.00000   0.00000   0.00000   2.65130
   R57        2.03537   0.00000   0.00000   0.00000   0.00000   2.03537
   R58        2.59155   0.00000   0.00000   0.00000  -0.00001   2.59155
   R59        1.91496   0.00000   0.00000   0.00000   0.00000   1.91496
   R60        2.53521   0.00000   0.00001   0.00000   0.00000   2.53521
   R61        2.03832   0.00000   0.00000   0.00000   0.00000   2.03832
   R62        3.82227   0.00000  -0.00003  -0.00002  -0.00006   3.82221
   R63        1.85679  -0.00002   0.00002  -0.00008  -0.00006   1.85672
   R64        2.76096  -0.00004  -0.00018  -0.00032  -0.00050   2.76046
   R65        3.55721   0.00000   0.00002  -0.00001   0.00001   3.55722
    A1        1.92153   0.00000   0.00001   0.00000   0.00001   1.92154
    A2        1.93285   0.00000   0.00000   0.00000   0.00000   1.93285
    A3        1.94622   0.00000   0.00001   0.00000   0.00001   1.94623
    A4        1.88996   0.00000   0.00000   0.00000   0.00000   1.88996
    A5        1.88170   0.00000  -0.00001   0.00000  -0.00001   1.88169
    A6        1.88983   0.00000   0.00000   0.00000   0.00000   1.88984
    A7        1.96465   0.00000  -0.00002   0.00000  -0.00002   1.96463
    A8        1.90727   0.00000   0.00001   0.00000   0.00001   1.90728
    A9        1.91455   0.00000   0.00001   0.00000   0.00001   1.91456
   A10        1.88634   0.00000  -0.00003  -0.00001  -0.00004   1.88630
   A11        1.92734   0.00000   0.00003   0.00001   0.00004   1.92738
   A12        1.86046   0.00000  -0.00001   0.00000  -0.00001   1.86045
   A13        2.28717   0.00000  -0.00002   0.00000  -0.00003   2.28715
   A14        2.15857   0.00000   0.00002  -0.00001   0.00001   2.15858
   A15        1.83402   0.00000   0.00000   0.00001   0.00001   1.83402
   A16        1.90863   0.00000   0.00000  -0.00001  -0.00001   1.90862
   A17        2.23695   0.00000  -0.00002   0.00001  -0.00001   2.23694
   A18        2.13719   0.00000   0.00002   0.00000   0.00002   2.13721
   A19        1.90247   0.00000   0.00001   0.00000   0.00000   1.90247
   A20        2.18807   0.00000   0.00000   0.00001   0.00001   2.18808
   A21        2.19244   0.00000   0.00000  -0.00001  -0.00001   2.19243
   A22        1.91090   0.00000   0.00001  -0.00001   0.00000   1.91090
   A23        2.17151   0.00000   0.00002  -0.00001   0.00001   2.17152
   A24        2.20076   0.00000  -0.00002   0.00001  -0.00001   2.20075
   A25        1.86852   0.00000  -0.00001   0.00001   0.00000   1.86852
   A26        2.13084  -0.00001  -0.00008   0.00002  -0.00006   2.13078
   A27        2.22914   0.00000   0.00003  -0.00004  -0.00001   2.22913
   A28        1.93541   0.00000  -0.00001   0.00001   0.00000   1.93541
   A29        1.93025   0.00000   0.00000   0.00000   0.00000   1.93025
   A30        1.94468   0.00000   0.00000   0.00000   0.00000   1.94468
   A31        1.88430   0.00000   0.00000   0.00000   0.00000   1.88430
   A32        1.88298   0.00000   0.00000  -0.00001  -0.00001   1.88297
   A33        1.88404   0.00000   0.00000   0.00000   0.00000   1.88404
   A34        1.97725   0.00000   0.00001   0.00000   0.00001   1.97726
   A35        1.91316   0.00000  -0.00001   0.00002   0.00000   1.91316
   A36        1.91713   0.00000   0.00001   0.00001   0.00001   1.91714
   A37        1.88567   0.00000   0.00001  -0.00002  -0.00001   1.88567
   A38        1.89953   0.00000   0.00000   0.00000   0.00000   1.89953
   A39        1.86769   0.00000  -0.00001  -0.00001  -0.00002   1.86767
   A40        1.93546   0.00001   0.00003   0.00001   0.00004   1.93550
   A41        1.92861   0.00000   0.00001   0.00000   0.00002   1.92862
   A42        1.90982   0.00000   0.00000   0.00000  -0.00001   1.90982
   A43        1.88330   0.00000  -0.00001   0.00000  -0.00001   1.88329
   A44        1.90609   0.00000   0.00000  -0.00001  -0.00001   1.90607
   A45        1.89998   0.00000  -0.00003   0.00000  -0.00003   1.89995
   A46        1.98997   0.00001   0.00000   0.00002   0.00002   1.98999
   A47        2.16163   0.00000  -0.00002  -0.00001  -0.00003   2.16160
   A48        2.12974   0.00000   0.00002  -0.00001   0.00001   2.12975
   A49        1.95218   0.00001   0.00004   0.00000   0.00004   1.95221
   A50        1.76312  -0.00001  -0.00011  -0.00004  -0.00015   1.76298
   A51        1.93211   0.00000  -0.00001   0.00001   0.00000   1.93211
   A52        1.92368   0.00000  -0.00001   0.00000  -0.00001   1.92367
   A53        1.94680   0.00000   0.00002   0.00001   0.00003   1.94683
   A54        1.88906   0.00000   0.00000   0.00000   0.00000   1.88905
   A55        1.88675   0.00000   0.00000   0.00000   0.00000   1.88675
   A56        1.88364   0.00000   0.00000  -0.00001  -0.00001   1.88363
   A57        1.96920   0.00000   0.00006  -0.00001   0.00005   1.96925
   A58        1.90703   0.00000  -0.00003   0.00000  -0.00003   1.90701
   A59        1.91345   0.00000   0.00000   0.00002   0.00002   1.91347
   A60        1.89061   0.00000  -0.00002  -0.00001  -0.00003   1.89057
   A61        1.92307   0.00000  -0.00001   0.00001   0.00000   1.92308
   A62        1.85688   0.00000  -0.00001   0.00000  -0.00002   1.85686
   A63        2.29330   0.00000   0.00001  -0.00002  -0.00001   2.29329
   A64        2.15660   0.00000   0.00001   0.00001   0.00001   2.15662
   A65        1.83136   0.00000  -0.00001   0.00001   0.00000   1.83136
   A66        1.91355   0.00000   0.00001  -0.00001   0.00000   1.91355
   A67        2.23842   0.00000  -0.00001   0.00000  -0.00001   2.23842
   A68        2.12995   0.00000   0.00000   0.00000   0.00000   2.12995
   A69        1.90084   0.00000   0.00000   0.00000  -0.00001   1.90083
   A70        2.18814   0.00000   0.00000   0.00000   0.00000   2.18814
   A71        2.19368   0.00000   0.00000   0.00000   0.00000   2.19368
   A72        1.91384   0.00000   0.00001  -0.00001   0.00000   1.91384
   A73        2.16878   0.00000   0.00000   0.00000  -0.00001   2.16877
   A74        2.20045   0.00000  -0.00001   0.00001   0.00000   2.20045
   A75        1.86503   0.00000  -0.00001   0.00001   0.00000   1.86502
   A76        2.12859   0.00001   0.00003  -0.00003   0.00001   2.12860
   A77        2.27353  -0.00001  -0.00004   0.00000  -0.00004   2.27350
   A78        1.94333   0.00000  -0.00001   0.00000  -0.00001   1.94332
   A79        1.94378   0.00000   0.00001   0.00000   0.00001   1.94379
   A80        1.92191   0.00000   0.00000   0.00000   0.00000   1.92191
   A81        1.89380   0.00000   0.00000   0.00000   0.00000   1.89380
   A82        1.87976   0.00000   0.00001  -0.00001   0.00001   1.87977
   A83        1.87890   0.00000  -0.00001   0.00001  -0.00001   1.87889
   A84        1.95883   0.00000   0.00002   0.00000   0.00002   1.95885
   A85        1.90941   0.00000   0.00000   0.00001   0.00001   1.90942
   A86        1.90936   0.00000   0.00000  -0.00001  -0.00001   1.90935
   A87        1.91387   0.00000  -0.00001   0.00000  -0.00001   1.91386
   A88        1.91264   0.00000   0.00001   0.00000   0.00001   1.91265
   A89        1.85693   0.00000  -0.00001  -0.00001  -0.00002   1.85691
   A90        2.29562   0.00000   0.00003   0.00000   0.00003   2.29566
   A91        2.15871   0.00000  -0.00003  -0.00001  -0.00003   2.15868
   A92        1.82884   0.00000   0.00000   0.00000   0.00000   1.82885
   A93        1.91358   0.00000   0.00000   0.00000  -0.00001   1.91357
   A94        2.24594   0.00000   0.00000   0.00000   0.00001   2.24594
   A95        2.12364   0.00000   0.00000   0.00000   0.00000   2.12364
   A96        1.90365   0.00000   0.00000   0.00000   0.00000   1.90365
   A97        2.19137   0.00000   0.00000   0.00000   0.00000   2.19136
   A98        2.18817   0.00000   0.00000   0.00000   0.00000   2.18817
   A99        1.91202   0.00000   0.00000   0.00000   0.00000   1.91202
   A100       2.17115   0.00000   0.00000   0.00000   0.00000   2.17115
   A101       2.20001   0.00000   0.00000   0.00001   0.00000   2.20001
   A102       1.86668   0.00000   0.00000   0.00001   0.00000   1.86669
   A103       2.23036   0.00000   0.00000   0.00001   0.00000   2.23037
   A104       2.18614  -0.00001   0.00000  -0.00001  -0.00001   2.18613
   A105       1.76579   0.00000   0.00011   0.00002   0.00013   1.76592
   A106       2.01968   0.00001   0.00019   0.00007   0.00026   2.01994
   A107       2.21970  -0.00001  -0.00012  -0.00002  -0.00014   2.21957
   A108       1.89842  -0.00001  -0.00025  -0.00003  -0.00028   1.89814
   A109       2.91448   0.00001   0.00015   0.00006   0.00020   2.91468
   A110       2.17453   0.00000   0.00002  -0.00005  -0.00003   2.17450
   A111       1.72039   0.00000   0.00006  -0.00005   0.00001   1.72040
   A112       1.71072   0.00000  -0.00005   0.00001  -0.00004   1.71068
   A113       1.69667   0.00000   0.00002   0.00002   0.00004   1.69671
   A114       1.69314   0.00000  -0.00006  -0.00001  -0.00007   1.69307
   A115       2.55625   0.00000   0.00002   0.00006   0.00008   2.55633
    D1        3.11835   0.00000  -0.00004  -0.00004  -0.00008   3.11827
    D2        1.02236   0.00000   0.00001  -0.00004  -0.00003   1.02233
    D3       -1.01140   0.00000   0.00000  -0.00004  -0.00003  -1.01144
    D4        1.02875   0.00000  -0.00004  -0.00004  -0.00008   1.02867
    D5       -1.06725   0.00000   0.00001  -0.00004  -0.00003  -1.06728
    D6       -3.10101   0.00000   0.00000  -0.00004  -0.00003  -3.10104
    D7       -1.07697   0.00000  -0.00004  -0.00004  -0.00009  -1.07706
    D8        3.11022   0.00000   0.00000  -0.00004  -0.00004   3.11018
    D9        1.07646   0.00000   0.00000  -0.00004  -0.00004   1.07642
   D10       -1.63289   0.00000  -0.00047  -0.00018  -0.00065  -1.63354
   D11        1.40595   0.00000  -0.00054  -0.00023  -0.00077   1.40518
   D12        0.47515   0.00000  -0.00050  -0.00018  -0.00068   0.47447
   D13       -2.76920   0.00000  -0.00056  -0.00023  -0.00079  -2.76999
   D14        2.50401   0.00000  -0.00051  -0.00018  -0.00069   2.50332
   D15       -0.74033   0.00000  -0.00057  -0.00023  -0.00080  -0.74114
   D16        3.03526   0.00000  -0.00008   0.00003  -0.00005   3.03521
   D17       -0.13727   0.00000  -0.00007   0.00002  -0.00005  -0.13733
   D18       -0.01781   0.00000  -0.00003   0.00007   0.00005  -0.01777
   D19        3.09284   0.00000  -0.00002   0.00006   0.00005   3.09288
   D20       -3.05347   0.00000   0.00006  -0.00002   0.00004  -3.05343
   D21        0.10862   0.00000  -0.00010   0.00000  -0.00010   0.10852
   D22        0.00792   0.00000   0.00001  -0.00006  -0.00005   0.00787
   D23       -3.11318   0.00000  -0.00015  -0.00004  -0.00019  -3.11337
   D24        0.02146   0.00000   0.00003  -0.00006  -0.00002   0.02143
   D25       -2.79545   0.00000   0.00019  -0.00003   0.00016  -2.79529
   D26       -3.09130   0.00000   0.00002  -0.00005  -0.00002  -3.09133
   D27        0.37497   0.00000   0.00018  -0.00002   0.00016   0.37514
   D28        0.00531   0.00000   0.00001   0.00003   0.00004   0.00535
   D29       -3.12987   0.00000   0.00005   0.00002   0.00007  -3.12980
   D30        3.12634   0.00000   0.00017   0.00000   0.00018   3.12652
   D31       -0.00884   0.00000   0.00022   0.00000   0.00021  -0.00863
   D32       -0.01620   0.00000  -0.00003   0.00001  -0.00001  -0.01621
   D33        2.77668  -0.00001  -0.00022   0.00000  -0.00022   2.77646
   D34        3.11885   0.00000  -0.00007   0.00002  -0.00004   3.11880
   D35       -0.37145   0.00000  -0.00026   0.00001  -0.00026  -0.37171
   D36        1.26094   0.00000  -0.00006   0.00013   0.00007   1.26101
   D37        3.09286   0.00000   0.00001   0.00010   0.00012   3.09297
   D38       -0.55927   0.00000   0.00004   0.00015   0.00020  -0.55907
   D39       -1.48484   0.00000   0.00014   0.00016   0.00030  -1.48454
   D40        0.34707   0.00000   0.00022   0.00013   0.00035   0.34742
   D41        2.97813   0.00000   0.00025   0.00018   0.00042   2.97856
   D42       -0.96629   0.00000  -0.00019   0.00010  -0.00009  -0.96638
   D43        1.14125   0.00000  -0.00018   0.00009  -0.00009   1.14116
   D44       -3.09450   0.00000  -0.00020   0.00009  -0.00011  -3.09461
   D45       -3.05614   0.00000  -0.00018   0.00009  -0.00009  -3.05623
   D46       -0.94860   0.00000  -0.00017   0.00008  -0.00009  -0.94869
   D47        1.09884   0.00000  -0.00019   0.00008  -0.00011   1.09873
   D48        1.13145   0.00000  -0.00019   0.00009  -0.00010   1.13134
   D49       -3.04420   0.00000  -0.00018   0.00008  -0.00010  -3.04430
   D50       -0.99676   0.00000  -0.00020   0.00008  -0.00012  -0.99688
   D51       -0.93966   0.00000  -0.00008  -0.00003  -0.00011  -0.93977
   D52        1.14789   0.00000  -0.00006  -0.00002  -0.00008   1.14781
   D53       -3.04341   0.00000  -0.00009  -0.00002  -0.00011  -3.04353
   D54       -3.06268   0.00000  -0.00008  -0.00004  -0.00012  -3.06280
   D55       -0.97513   0.00000  -0.00006  -0.00002  -0.00009  -0.97522
   D56        1.11675   0.00000  -0.00009  -0.00003  -0.00012   1.11663
   D57        1.19835   0.00000  -0.00007  -0.00002  -0.00009   1.19826
   D58       -2.99729   0.00000  -0.00005  -0.00001  -0.00006  -2.99734
   D59       -0.90540   0.00000  -0.00008  -0.00001  -0.00009  -0.90550
   D60       -1.16306   0.00000   0.00019   0.00008   0.00027  -1.16279
   D61        1.91441   0.00000   0.00021   0.00006   0.00028   1.91469
   D62        3.00564   0.00000   0.00017   0.00007   0.00023   3.00588
   D63       -0.20007   0.00000   0.00019   0.00005   0.00024  -0.19983
   D64        0.94290   0.00000   0.00020   0.00008   0.00028   0.94318
   D65       -2.26281   0.00000   0.00023   0.00006   0.00029  -2.26252
   D66        3.05477   0.00000  -0.00011   0.00001  -0.00010   3.05467
   D67       -0.02402   0.00000  -0.00013   0.00003  -0.00010  -0.02412
   D68       -3.11391   0.00000  -0.00008  -0.00006  -0.00014  -3.11405
   D69       -0.04141   0.00000  -0.00006  -0.00007  -0.00013  -0.04154
   D70       -0.56323   0.00000   0.00046   0.00004   0.00050  -0.56273
   D71        0.39394   0.00000   0.00024   0.00010   0.00033   0.39427
   D72       -1.03666   0.00000  -0.00004  -0.00002  -0.00006  -1.03672
   D73        1.06752   0.00000  -0.00004  -0.00005  -0.00009   1.06744
   D74        3.09622   0.00000  -0.00007  -0.00004  -0.00011   3.09611
   D75       -3.12605   0.00000  -0.00003  -0.00002  -0.00005  -3.12610
   D76       -1.02187   0.00000  -0.00003  -0.00004  -0.00007  -1.02194
   D77        1.00683   0.00000  -0.00006  -0.00004  -0.00010   1.00673
   D78        1.06504   0.00000  -0.00003  -0.00002  -0.00004   1.06499
   D79       -3.11397   0.00000  -0.00003  -0.00004  -0.00007  -3.11404
   D80       -1.08527   0.00000  -0.00006  -0.00003  -0.00010  -1.08537
   D81        1.57927   0.00000   0.00039   0.00001   0.00040   1.57967
   D82       -1.48501   0.00000   0.00016   0.00006   0.00022  -1.48479
   D83       -0.53428   0.00000   0.00040   0.00003   0.00043  -0.53386
   D84        2.68462   0.00000   0.00017   0.00008   0.00025   2.68487
   D85       -2.55897   0.00000   0.00043   0.00003   0.00047  -2.55850
   D86        0.65994   0.00000   0.00020   0.00009   0.00029   0.66023
   D87       -3.06089   0.00000  -0.00019  -0.00001  -0.00020  -3.06109
   D88        0.13451   0.00000  -0.00020   0.00003  -0.00017   0.13434
   D89        0.01405   0.00000   0.00000  -0.00005  -0.00005   0.01400
   D90       -3.07374   0.00000   0.00000  -0.00002  -0.00002  -3.07375
   D91        3.07648   0.00000   0.00018   0.00000   0.00019   3.07667
   D92       -0.09851   0.00000   0.00009  -0.00001   0.00008  -0.09843
   D93       -0.00511   0.00000   0.00000   0.00004   0.00005  -0.00506
   D94        3.10308   0.00000  -0.00009   0.00004  -0.00006   3.10303
   D95       -0.01802   0.00000  -0.00001   0.00004   0.00003  -0.01799
   D96        2.95033   0.00000  -0.00010  -0.00004  -0.00014   2.95018
   D97        3.07373   0.00000  -0.00001   0.00001   0.00000   3.07373
   D98       -0.24111   0.00000  -0.00010  -0.00007  -0.00017  -0.24128
   D99       -0.00606   0.00000  -0.00001  -0.00002  -0.00003  -0.00609
   D100       3.11944   0.00000   0.00006  -0.00003   0.00002   3.11946
   D101      -3.11412   0.00000   0.00008  -0.00001   0.00007  -3.11405
   D102       0.01137   0.00000   0.00015  -0.00003   0.00013   0.01150
   D103       0.01456   0.00000   0.00002  -0.00002   0.00000   0.01456
   D104      -2.93418   0.00000   0.00010   0.00008   0.00018  -2.93399
   D105      -3.11057   0.00000  -0.00006   0.00000  -0.00006  -3.11062
   D106       0.22388   0.00000   0.00003   0.00010   0.00013   0.22401
   D107      -0.97951   0.00000   0.00024  -0.00001   0.00023  -0.97928
   D108      -2.82344   0.00001   0.00015   0.00004   0.00019  -2.82324
   D109       0.84963   0.00000   0.00014  -0.00003   0.00012   0.84975
   D110       1.94417   0.00000   0.00014  -0.00012   0.00002   1.94418
   D111       0.10024   0.00001   0.00004  -0.00006  -0.00002   0.10022
   D112      -2.50987   0.00000   0.00004  -0.00013  -0.00009  -2.50996
   D113      -1.05458   0.00000  -0.00005   0.00002  -0.00003  -1.05461
   D114       3.10012   0.00000  -0.00005   0.00001  -0.00003   3.10008
   D115       1.07232   0.00000  -0.00003   0.00002  -0.00001   1.07231
   D116       1.06175   0.00000  -0.00005   0.00002  -0.00003   1.06172
   D117      -1.06675   0.00000  -0.00004   0.00001  -0.00003  -1.06678
   D118      -3.09454   0.00000  -0.00003   0.00002  -0.00001  -3.09455
   D119      -3.13840   0.00000  -0.00006   0.00003  -0.00004  -3.13844
   D120       1.01629   0.00000  -0.00006   0.00002  -0.00004   1.01625
   D121      -1.01150   0.00000  -0.00004   0.00002  -0.00002  -1.01152
   D122      -0.02256   0.00000  -0.00020   0.00026   0.00005  -0.02251
   D123       3.11456   0.00000  -0.00006   0.00023   0.00017   3.11472
   D124       2.10339   0.00000  -0.00020   0.00027   0.00007   2.10346
   D125      -1.04268   0.00000  -0.00006   0.00024   0.00018  -1.04249
   D126      -2.14759   0.00000  -0.00022   0.00026   0.00005  -2.14754
   D127       0.98953   0.00000  -0.00007   0.00024   0.00016   0.98969
   D128       3.13743   0.00000   0.00012  -0.00004   0.00008   3.13752
   D129       0.00446   0.00000   0.00017  -0.00003   0.00014   0.00461
   D130      -0.00031   0.00000   0.00000  -0.00001  -0.00001  -0.00032
   D131      -3.13327   0.00000   0.00005  -0.00001   0.00004  -3.13323
   D132      -3.13833   0.00000  -0.00012   0.00003  -0.00010  -3.13843
   D133       0.00080   0.00000  -0.00007   0.00001  -0.00006   0.00074
   D134      -0.00020   0.00000  -0.00001   0.00000  -0.00001  -0.00021
   D135       3.13892   0.00000   0.00004  -0.00001   0.00003   3.13895
   D136       0.00072   0.00000   0.00002   0.00001   0.00003   0.00075
   D137      -3.13806   0.00000  -0.00003  -0.00009  -0.00013  -3.13819
   D138       3.13439   0.00000  -0.00003   0.00001  -0.00002   3.13437
   D139      -0.00438   0.00000  -0.00008  -0.00010  -0.00018  -0.00456
   D140       0.00066   0.00000   0.00002   0.00001   0.00003   0.00070
   D141       3.13989   0.00000  -0.00003   0.00002  -0.00001   3.13988
   D142      -3.13847   0.00000  -0.00003   0.00002  -0.00001  -3.13847
   D143       0.00076   0.00000  -0.00008   0.00004  -0.00005   0.00071
   D144      -0.00084   0.00000  -0.00003  -0.00001  -0.00004  -0.00087
   D145       3.13803   0.00000   0.00002   0.00009   0.00012   3.13814
   D146      -3.14001   0.00000   0.00003  -0.00003   0.00000  -3.14001
   D147      -0.00115   0.00000   0.00008   0.00007   0.00016  -0.00099
   D148      -1.24436   0.00000  -0.00007  -0.00010  -0.00017  -1.24453
   D149       0.96716   0.00000  -0.00003  -0.00015  -0.00018   0.96698
   D150       2.96432   0.00000  -0.00009  -0.00009  -0.00018   2.96414
   D151       1.90053   0.00000  -0.00013  -0.00022  -0.00035   1.90018
   D152      -2.17113   0.00000  -0.00009  -0.00028  -0.00037  -2.17150
   D153      -0.17397   0.00000  -0.00015  -0.00022  -0.00037  -0.17434
   D154      -0.40067   0.00000  -0.00013  -0.00004  -0.00017  -0.40085
   D155       2.06297   0.00000  -0.00001   0.00001   0.00000   2.06297
   D156       0.94812   0.00000  -0.00015   0.00000  -0.00014   0.94798
   D157      -1.40508  -0.00001  -0.00048  -0.00011  -0.00059  -1.40568
   D158      -0.61771  -0.00001  -0.00034  -0.00021  -0.00055  -0.61826
   D159      -2.82572  -0.00001  -0.00034  -0.00016  -0.00049  -2.82621
   D160       1.45934  -0.00001  -0.00030  -0.00023  -0.00052   1.45882
   D161       1.64145   0.00000  -0.00003  -0.00010  -0.00013   1.64133
   D162      -0.56655   0.00000  -0.00002  -0.00005  -0.00007  -0.56663
   D163      -2.56468  -0.00001   0.00002  -0.00012  -0.00010  -2.56478
         Item               Value     Threshold  Converged?
 Maximum Force            0.000045     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.001708     0.001800     YES
 RMS     Displacement     0.000352     0.001200     YES
 Predicted change in Energy=-2.835683D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.08           -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                -1.9424         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 3.2871         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                -4.4705         -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                 0.6763         -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 0.8972         -DE/DX =    0.0                 !
 ! X14   R(14,-1)               -1.4465         -DE/DX =    0.0                 !
 ! Y14   R(14,-2)                4.7433         -DE/DX =    0.0                 !
 ! Z14   R(14,-3)                2.0309         -DE/DX =    0.0                 !
 ! X21   R(21,-1)                5.6414         -DE/DX =    0.0                 !
 ! Y21   R(21,-2)                0.4853         -DE/DX =    0.0                 !
 ! Z21   R(21,-3)                2.2051         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5557         -DE/DX =    0.0                 !
 ! R2    R(1,28)                 1.0964         -DE/DX =    0.0                 !
 ! R3    R(1,29)                 1.0941         -DE/DX =    0.0                 !
 ! R4    R(1,30)                 1.0979         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5034         -DE/DX =    0.0                 !
 ! R6    R(2,31)                 1.0953         -DE/DX =    0.0                 !
 ! R7    R(2,32)                 1.0991         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.3851         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.4047         -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.4056         -DE/DX =    0.0                 !
 ! R11   R(4,33)                 1.0799         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.3703         -DE/DX =    0.0                 !
 ! R13   R(5,34)                 1.0126         -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.3444         -DE/DX =    0.0                 !
 ! R15   R(6,35)                 1.0772         -DE/DX =    0.0                 !
 ! R16   R(7,62)                 2.0329         -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.545          -DE/DX =    0.0                 !
 ! R18   R(8,36)                 1.098          -DE/DX =    0.0                 !
 ! R19   R(8,37)                 1.0981         -DE/DX =    0.0                 !
 ! R20   R(8,38)                 1.0978         -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.5548         -DE/DX =    0.0                 !
 ! R22   R(9,39)                 1.0981         -DE/DX =    0.0                 !
 ! R23   R(9,40)                 1.0981         -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.5136         -DE/DX =    0.0                 !
 ! R25   R(10,41)                1.0946         -DE/DX =    0.0                 !
 ! R26   R(10,42)                1.0965         -DE/DX =    0.0                 !
 ! R27   R(11,12)                1.3581         -DE/DX =    0.0                 !
 ! R28   R(11,13)                1.2598         -DE/DX =    0.0                 !
 ! R29   R(12,61)                1.0605         -DE/DX =    0.0                 !
 ! R30   R(13,60)                2.5516         -DE/DX =    0.0                 !
 ! R31   R(14,15)                1.5543         -DE/DX =    0.0                 !
 ! R32   R(14,43)                1.0963         -DE/DX =    0.0                 !
 ! R33   R(14,44)                1.0963         -DE/DX =    0.0                 !
 ! R34   R(14,45)                1.0977         -DE/DX =    0.0                 !
 ! R35   R(15,16)                1.5036         -DE/DX =    0.0                 !
 ! R36   R(15,46)                1.0958         -DE/DX =    0.0                 !
 ! R37   R(15,47)                1.0991         -DE/DX =    0.0                 !
 ! R38   R(16,17)                1.3851         -DE/DX =    0.0                 !
 ! R39   R(16,18)                1.4039         -DE/DX =    0.0                 !
 ! R40   R(17,20)                1.4035         -DE/DX =    0.0                 !
 ! R41   R(17,48)                1.0776         -DE/DX =    0.0                 !
 ! R42   R(18,19)                1.3718         -DE/DX =    0.0                 !
 ! R43   R(18,49)                1.0126         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.3425         -DE/DX =    0.0                 !
 ! R45   R(19,50)                1.0771         -DE/DX =    0.0                 !
 ! R46   R(20,62)                2.0607         -DE/DX =    0.0                 !
 ! R47   R(21,22)                1.5429         -DE/DX =    0.0                 !
 ! R48   R(21,51)                1.0969         -DE/DX =    0.0                 !
 ! R49   R(21,52)                1.097          -DE/DX =    0.0                 !
 ! R50   R(21,53)                1.0951         -DE/DX =    0.0                 !
 ! R51   R(22,23)                1.5042         -DE/DX =    0.0                 !
 ! R52   R(22,54)                1.0999         -DE/DX =    0.0                 !
 ! R53   R(22,55)                1.0999         -DE/DX =    0.0                 !
 ! R54   R(23,24)                1.3862         -DE/DX =    0.0                 !
 ! R55   R(23,25)                1.4036         -DE/DX =    0.0                 !
 ! R56   R(24,27)                1.403          -DE/DX =    0.0                 !
 ! R57   R(24,56)                1.0771         -DE/DX =    0.0                 !
 ! R58   R(25,26)                1.3714         -DE/DX =    0.0                 !
 ! R59   R(25,57)                1.0134         -DE/DX =    0.0                 !
 ! R60   R(26,27)                1.3416         -DE/DX =    0.0                 !
 ! R61   R(26,58)                1.0786         -DE/DX =    0.0                 !
 ! R62   R(27,62)                2.0227         -DE/DX =    0.0                 !
 ! R63   R(59,60)                0.9826         -DE/DX =    0.0                 !
 ! R64   R(59,61)                1.461          -DE/DX =    0.0                 !
 ! R65   R(59,62)                1.8824         -DE/DX =    0.0                 !
 ! A1    A(2,1,28)             110.0958         -DE/DX =    0.0                 !
 ! A2    A(2,1,29)             110.7441         -DE/DX =    0.0                 !
 ! A3    A(2,1,30)             111.5102         -DE/DX =    0.0                 !
 ! A4    A(28,1,29)            108.2868         -DE/DX =    0.0                 !
 ! A5    A(28,1,30)            107.8135         -DE/DX =    0.0                 !
 ! A6    A(29,1,30)            108.2794         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.5662         -DE/DX =    0.0                 !
 ! A8    A(1,2,31)             109.2787         -DE/DX =    0.0                 !
 ! A9    A(1,2,32)             109.6956         -DE/DX =    0.0                 !
 ! A10   A(3,2,31)             108.0793         -DE/DX =    0.0                 !
 ! A11   A(3,2,32)             110.4285         -DE/DX =    0.0                 !
 ! A12   A(31,2,32)            106.5963         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              131.0453         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              123.6768         -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              105.0814         -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              109.3565         -DE/DX =    0.0                 !
 ! A17   A(3,4,33)             128.1676         -DE/DX =    0.0                 !
 ! A18   A(7,4,33)             122.4519         -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              109.0034         -DE/DX =    0.0                 !
 ! A20   A(3,5,34)             125.3673         -DE/DX =    0.0                 !
 ! A21   A(6,5,34)             125.6178         -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              109.4864         -DE/DX =    0.0                 !
 ! A23   A(5,6,35)             124.4181         -DE/DX =    0.0                 !
 ! A24   A(7,6,35)             126.0944         -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              107.0585         -DE/DX =    0.0                 !
 ! A26   A(4,7,62)             122.0881         -DE/DX =    0.0                 !
 ! A27   A(6,7,62)             127.7202         -DE/DX =    0.0                 !
 ! A28   A(9,8,36)             110.8909         -DE/DX =    0.0                 !
 ! A29   A(9,8,37)             110.5951         -DE/DX =    0.0                 !
 ! A30   A(9,8,38)             111.4219         -DE/DX =    0.0                 !
 ! A31   A(36,8,37)            107.9626         -DE/DX =    0.0                 !
 ! A32   A(36,8,38)            107.8866         -DE/DX =    0.0                 !
 ! A33   A(37,8,38)            107.9475         -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             113.288          -DE/DX =    0.0                 !
 ! A35   A(8,9,39)             109.6159         -DE/DX =    0.0                 !
 ! A36   A(8,9,40)             109.8433         -DE/DX =    0.0                 !
 ! A37   A(10,9,39)            108.041          -DE/DX =    0.0                 !
 ! A38   A(10,9,40)            108.8349         -DE/DX =    0.0                 !
 ! A39   A(39,9,40)            107.0108         -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            110.8938         -DE/DX =    0.0                 !
 ! A41   A(9,10,41)            110.5012         -DE/DX =    0.0                 !
 ! A42   A(9,10,42)            109.4249         -DE/DX =    0.0                 !
 ! A43   A(11,10,41)           107.9049         -DE/DX =    0.0                 !
 ! A44   A(11,10,42)           109.2108         -DE/DX =    0.0                 !
 ! A45   A(41,10,42)           108.8611         -DE/DX =    0.0                 !
 ! A46   A(10,11,12)           114.0169         -DE/DX =    0.0                 !
 ! A47   A(10,11,13)           123.8524         -DE/DX =    0.0                 !
 ! A48   A(12,11,13)           122.0253         -DE/DX =    0.0                 !
 ! A49   A(11,12,61)           111.8515         -DE/DX =    0.0                 !
 ! A50   A(11,13,60)           101.0195         -DE/DX =    0.0                 !
 ! A51   A(15,14,43)           110.7018         -DE/DX =    0.0                 !
 ! A52   A(15,14,44)           110.2187         -DE/DX =    0.0                 !
 ! A53   A(15,14,45)           111.5435         -DE/DX =    0.0                 !
 ! A54   A(43,14,44)           108.235          -DE/DX =    0.0                 !
 ! A55   A(43,14,45)           108.1026         -DE/DX =    0.0                 !
 ! A56   A(44,14,45)           107.9246         -DE/DX =    0.0                 !
 ! A57   A(14,15,16)           112.827          -DE/DX =    0.0                 !
 ! A58   A(14,15,46)           109.265          -DE/DX =    0.0                 !
 ! A59   A(14,15,47)           109.6328         -DE/DX =    0.0                 !
 ! A60   A(16,15,46)           108.3239         -DE/DX =    0.0                 !
 ! A61   A(16,15,47)           110.184          -DE/DX =    0.0                 !
 ! A62   A(46,15,47)           106.3912         -DE/DX =    0.0                 !
 ! A63   A(15,16,17)           131.3962         -DE/DX =    0.0                 !
 ! A64   A(15,16,18)           123.5641         -DE/DX =    0.0                 !
 ! A65   A(17,16,18)           104.929          -DE/DX =    0.0                 !
 ! A66   A(16,17,20)           109.6383         -DE/DX =    0.0                 !
 ! A67   A(16,17,48)           128.2522         -DE/DX =    0.0                 !
 ! A68   A(20,17,48)           122.037          -DE/DX =    0.0                 !
 ! A69   A(16,18,19)           108.91           -DE/DX =    0.0                 !
 ! A70   A(16,18,49)           125.3711         -DE/DX =    0.0                 !
 ! A71   A(19,18,49)           125.6885         -DE/DX =    0.0                 !
 ! A72   A(18,19,20)           109.6547         -DE/DX =    0.0                 !
 ! A73   A(18,19,50)           124.2617         -DE/DX =    0.0                 !
 ! A74   A(20,19,50)           126.0764         -DE/DX =    0.0                 !
 ! A75   A(17,20,19)           106.8582         -DE/DX =    0.0                 !
 ! A76   A(17,20,62)           121.959          -DE/DX =    0.0                 !
 ! A77   A(19,20,62)           130.2638         -DE/DX =    0.0                 !
 ! A78   A(22,21,51)           111.3445         -DE/DX =    0.0                 !
 ! A79   A(22,21,52)           111.3705         -DE/DX =    0.0                 !
 ! A80   A(22,21,53)           110.1174         -DE/DX =    0.0                 !
 ! A81   A(51,21,52)           108.5068         -DE/DX =    0.0                 !
 ! A82   A(51,21,53)           107.7024         -DE/DX =    0.0                 !
 ! A83   A(52,21,53)           107.6532         -DE/DX =    0.0                 !
 ! A84   A(21,22,23)           112.2329         -DE/DX =    0.0                 !
 ! A85   A(21,22,54)           109.4011         -DE/DX =    0.0                 !
 ! A86   A(21,22,55)           109.3984         -DE/DX =    0.0                 !
 ! A87   A(23,22,54)           109.6566         -DE/DX =    0.0                 !
 ! A88   A(23,22,55)           109.5862         -DE/DX =    0.0                 !
 ! A89   A(54,22,55)           106.3942         -DE/DX =    0.0                 !
 ! A90   A(22,23,24)           131.5296         -DE/DX =    0.0                 !
 ! A91   A(22,23,25)           123.685          -DE/DX =    0.0                 !
 ! A92   A(24,23,25)           104.7851         -DE/DX =    0.0                 !
 ! A93   A(23,24,27)           109.64           -DE/DX =    0.0                 !
 ! A94   A(23,24,56)           128.6828         -DE/DX =    0.0                 !
 ! A95   A(27,24,56)           121.6754         -DE/DX =    0.0                 !
 ! A96   A(23,25,26)           109.071          -DE/DX =    0.0                 !
 ! A97   A(23,25,57)           125.556          -DE/DX =    0.0                 !
 ! A98   A(26,25,57)           125.3728         -DE/DX =    0.0                 !
 ! A99   A(25,26,27)           109.5509         -DE/DX =    0.0                 !
 ! A100  A(25,26,58)           124.3979         -DE/DX =    0.0                 !
 ! A101  A(27,26,58)           126.0511         -DE/DX =    0.0                 !
 ! A102  A(24,27,26)           106.953          -DE/DX =    0.0                 !
 ! A103  A(24,27,62)           127.7902         -DE/DX =    0.0                 !
 ! A104  A(26,27,62)           125.2565         -DE/DX =    0.0                 !
 ! A105  A(60,59,61)           101.1723         -DE/DX =    0.0                 !
 ! A106  A(60,59,62)           115.7192         -DE/DX =    0.0                 !
 ! A107  A(61,59,62)           127.1796         -DE/DX =    0.0                 !
 ! A108  A(13,60,59)           108.7713         -DE/DX =    0.0                 !
 ! A109  A(12,61,59)           166.9872         -DE/DX =    0.0                 !
 ! A110  A(7,62,20)            124.5913         -DE/DX =    0.0                 !
 ! A111  A(7,62,27)             98.5709         -DE/DX =    0.0                 !
 ! A112  A(7,62,59)             98.017          -DE/DX =    0.0                 !
 ! A113  A(20,62,27)            97.2119         -DE/DX =    0.0                 !
 ! A114  A(20,62,59)            97.0098         -DE/DX =    0.0                 !
 ! A115  A(27,62,59)           146.4625         -DE/DX =    0.0                 !
 ! D1    D(28,1,2,3)           178.6685         -DE/DX =    0.0                 !
 ! D2    D(28,1,2,31)           58.5769         -DE/DX =    0.0                 !
 ! D3    D(28,1,2,32)          -57.9492         -DE/DX =    0.0                 !
 ! D4    D(29,1,2,3)            58.9429         -DE/DX =    0.0                 !
 ! D5    D(29,1,2,31)          -61.1487         -DE/DX =    0.0                 !
 ! D6    D(29,1,2,32)         -177.6748         -DE/DX =    0.0                 !
 ! D7    D(30,1,2,3)           -61.7058         -DE/DX =    0.0                 !
 ! D8    D(30,1,2,31)          178.2026         -DE/DX =    0.0                 !
 ! D9    D(30,1,2,32)           61.6764         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)            -93.5578         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)             80.5549         -DE/DX =    0.0                 !
 ! D12   D(31,2,3,4)            27.2239         -DE/DX =    0.0                 !
 ! D13   D(31,2,3,5)          -158.6634         -DE/DX =    0.0                 !
 ! D14   D(32,2,3,4)           143.4693         -DE/DX =    0.0                 !
 ! D15   D(32,2,3,5)           -42.418          -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)            173.9078         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,33)            -7.8652         -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)             -1.0205         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,33)           177.2065         -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)           -174.9509         -DE/DX =    0.0                 !
 ! D21   D(2,3,5,34)             6.2235         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)              0.4537         -DE/DX =    0.0                 !
 ! D23   D(4,3,5,34)          -178.3718         -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)              1.2294         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,62)          -160.1675         -DE/DX =    0.0                 !
 ! D26   D(33,4,7,6)          -177.1187         -DE/DX =    0.0                 !
 ! D27   D(33,4,7,62)           21.4844         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)              0.3045         -DE/DX =    0.0                 !
 ! D29   D(3,5,6,35)          -179.3284         -DE/DX =    0.0                 !
 ! D30   D(34,5,6,7)           179.1263         -DE/DX =    0.0                 !
 ! D31   D(34,5,6,35)           -0.5065         -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)             -0.9283         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,62)           159.0921         -DE/DX =    0.0                 !
 ! D34   D(35,6,7,4)           178.6968         -DE/DX =    0.0                 !
 ! D35   D(35,6,7,62)          -21.2828         -DE/DX =    0.0                 !
 ! D36   D(4,7,62,20)           72.2468         -DE/DX =    0.0                 !
 ! D37   D(4,7,62,27)          177.2076         -DE/DX =    0.0                 !
 ! D38   D(4,7,62,59)          -32.0438         -DE/DX =    0.0                 !
 ! D39   D(6,7,62,20)          -85.0751         -DE/DX =    0.0                 !
 ! D40   D(6,7,62,27)           19.8857         -DE/DX =    0.0                 !
 ! D41   D(6,7,62,59)          170.6344         -DE/DX =    0.0                 !
 ! D42   D(36,8,9,10)          -55.3642         -DE/DX =    0.0                 !
 ! D43   D(36,8,9,39)           65.3889         -DE/DX =    0.0                 !
 ! D44   D(36,8,9,40)         -177.3016         -DE/DX =    0.0                 !
 ! D45   D(37,8,9,10)         -175.1039         -DE/DX =    0.0                 !
 ! D46   D(37,8,9,39)          -54.3508         -DE/DX =    0.0                 !
 ! D47   D(37,8,9,40)           62.9587         -DE/DX =    0.0                 !
 ! D48   D(38,8,9,10)           64.827          -DE/DX =    0.0                 !
 ! D49   D(38,8,9,39)         -174.4199         -DE/DX =    0.0                 !
 ! D50   D(38,8,9,40)          -57.1104         -DE/DX =    0.0                 !
 ! D51   D(8,9,10,11)          -53.8388         -DE/DX =    0.0                 !
 ! D52   D(8,9,10,41)           65.7692         -DE/DX =    0.0                 !
 ! D53   D(8,9,10,42)         -174.3748         -DE/DX =    0.0                 !
 ! D54   D(39,9,10,11)        -175.4788         -DE/DX =    0.0                 !
 ! D55   D(39,9,10,41)         -55.8708         -DE/DX =    0.0                 !
 ! D56   D(39,9,10,42)          63.9852         -DE/DX =    0.0                 !
 ! D57   D(40,9,10,11)          68.6602         -DE/DX =    0.0                 !
 ! D58   D(40,9,10,41)        -171.7318         -DE/DX =    0.0                 !
 ! D59   D(40,9,10,42)         -51.8758         -DE/DX =    0.0                 !
 ! D60   D(9,10,11,12)         -66.6385         -DE/DX =    0.0                 !
 ! D61   D(9,10,11,13)         109.6877         -DE/DX =    0.0                 !
 ! D62   D(41,10,11,12)        172.2107         -DE/DX =    0.0                 !
 ! D63   D(41,10,11,13)        -11.463          -DE/DX =    0.0                 !
 ! D64   D(42,10,11,12)         54.0244         -DE/DX =    0.0                 !
 ! D65   D(42,10,11,13)       -129.6493         -DE/DX =    0.0                 !
 ! D66   D(10,11,12,61)        175.0254         -DE/DX =    0.0                 !
 ! D67   D(13,11,12,61)         -1.3761         -DE/DX =    0.0                 !
 ! D68   D(10,11,13,60)       -178.414          -DE/DX =    0.0                 !
 ! D69   D(12,11,13,60)         -2.3725         -DE/DX =    0.0                 !
 ! D70   D(11,12,61,59)        -32.2707         -DE/DX =    0.0                 !
 ! D71   D(11,13,60,59)         22.5711         -DE/DX =    0.0                 !
 ! D72   D(43,14,15,16)        -59.3962         -DE/DX =    0.0                 !
 ! D73   D(43,14,15,46)         61.1646         -DE/DX =    0.0                 !
 ! D74   D(43,14,15,47)        177.4004         -DE/DX =    0.0                 !
 ! D75   D(44,14,15,16)       -179.1095         -DE/DX =    0.0                 !
 ! D76   D(44,14,15,46)        -58.5488         -DE/DX =    0.0                 !
 ! D77   D(44,14,15,47)         57.687          -DE/DX =    0.0                 !
 ! D78   D(45,14,15,16)         61.022          -DE/DX =    0.0                 !
 ! D79   D(45,14,15,46)       -178.4172         -DE/DX =    0.0                 !
 ! D80   D(45,14,15,47)        -62.1814         -DE/DX =    0.0                 !
 ! D81   D(14,15,16,17)         90.4853         -DE/DX =    0.0                 !
 ! D82   D(14,15,16,18)        -85.085          -DE/DX =    0.0                 !
 ! D83   D(46,15,16,17)        -30.6122         -DE/DX =    0.0                 !
 ! D84   D(46,15,16,18)        153.8175         -DE/DX =    0.0                 !
 ! D85   D(47,15,16,17)       -146.6181         -DE/DX =    0.0                 !
 ! D86   D(47,15,16,18)         37.8116         -DE/DX =    0.0                 !
 ! D87   D(15,16,17,20)       -175.376          -DE/DX =    0.0                 !
 ! D88   D(15,16,17,48)          7.7069         -DE/DX =    0.0                 !
 ! D89   D(18,16,17,20)          0.8049         -DE/DX =    0.0                 !
 ! D90   D(18,16,17,48)       -176.1122         -DE/DX =    0.0                 !
 ! D91   D(15,16,18,19)        176.2695         -DE/DX =    0.0                 !
 ! D92   D(15,16,18,49)         -5.6441         -DE/DX =    0.0                 !
 ! D93   D(17,16,18,19)         -0.2928         -DE/DX =    0.0                 !
 ! D94   D(17,16,18,49)        177.7935         -DE/DX =    0.0                 !
 ! D95   D(16,17,20,19)         -1.0326         -DE/DX =    0.0                 !
 ! D96   D(16,17,20,62)        169.0412         -DE/DX =    0.0                 !
 ! D97   D(48,17,20,19)        176.1116         -DE/DX =    0.0                 !
 ! D98   D(48,17,20,62)        -13.8146         -DE/DX =    0.0                 !
 ! D99   D(16,18,19,20)         -0.3471         -DE/DX =    0.0                 !
 ! D100  D(16,18,19,50)        178.7305         -DE/DX =    0.0                 !
 ! D101  D(49,18,19,20)       -178.4259         -DE/DX =    0.0                 !
 ! D102  D(49,18,19,50)          0.6517         -DE/DX =    0.0                 !
 ! D103  D(18,19,20,17)          0.8343         -DE/DX =    0.0                 !
 ! D104  D(18,19,20,62)       -168.116          -DE/DX =    0.0                 !
 ! D105  D(50,19,20,17)       -178.2225         -DE/DX =    0.0                 !
 ! D106  D(50,19,20,62)         12.8272         -DE/DX =    0.0                 !
 ! D107  D(17,20,62,7)         -56.122          -DE/DX =    0.0                 !
 ! D108  D(17,20,62,27)       -161.7711         -DE/DX =    0.0                 !
 ! D109  D(17,20,62,59)         48.6805         -DE/DX =    0.0                 !
 ! D110  D(19,20,62,7)         111.3925         -DE/DX =    0.0                 !
 ! D111  D(19,20,62,27)          5.7434         -DE/DX =    0.0                 !
 ! D112  D(19,20,62,59)       -143.805          -DE/DX =    0.0                 !
 ! D113  D(51,21,22,23)        -60.4228         -DE/DX =    0.0                 !
 ! D114  D(51,21,22,54)        177.6235         -DE/DX =    0.0                 !
 ! D115  D(51,21,22,55)         61.4395         -DE/DX =    0.0                 !
 ! D116  D(52,21,22,23)         60.8335         -DE/DX =    0.0                 !
 ! D117  D(52,21,22,54)        -61.1202         -DE/DX =    0.0                 !
 ! D118  D(52,21,22,55)       -177.3042         -DE/DX =    0.0                 !
 ! D119  D(53,21,22,23)       -179.8171         -DE/DX =    0.0                 !
 ! D120  D(53,21,22,54)         58.2293         -DE/DX =    0.0                 !
 ! D121  D(53,21,22,55)        -57.9547         -DE/DX =    0.0                 !
 ! D122  D(21,22,23,24)         -1.2926         -DE/DX =    0.0                 !
 ! D123  D(21,22,23,25)        178.4509         -DE/DX =    0.0                 !
 ! D124  D(54,22,23,24)        120.5155         -DE/DX =    0.0                 !
 ! D125  D(54,22,23,25)        -59.741          -DE/DX =    0.0                 !
 ! D126  D(55,22,23,24)       -123.0477         -DE/DX =    0.0                 !
 ! D127  D(55,22,23,25)         56.6958         -DE/DX =    0.0                 !
 ! D128  D(22,23,24,27)        179.7615         -DE/DX =    0.0                 !
 ! D129  D(22,23,24,56)          0.2558         -DE/DX =    0.0                 !
 ! D130  D(25,23,24,27)         -0.0177         -DE/DX =    0.0                 !
 ! D131  D(25,23,24,56)       -179.5234         -DE/DX =    0.0                 !
 ! D132  D(22,23,25,26)       -179.813          -DE/DX =    0.0                 !
 ! D133  D(22,23,25,57)          0.0456         -DE/DX =    0.0                 !
 ! D134  D(24,23,25,26)         -0.0116         -DE/DX =    0.0                 !
 ! D135  D(24,23,25,57)        179.847          -DE/DX =    0.0                 !
 ! D136  D(23,24,27,26)          0.041          -DE/DX =    0.0                 !
 ! D137  D(23,24,27,62)       -179.7974         -DE/DX =    0.0                 !
 ! D138  D(56,24,27,26)        179.5876         -DE/DX =    0.0                 !
 ! D139  D(56,24,27,62)         -0.2508         -DE/DX =    0.0                 !
 ! D140  D(23,25,26,27)          0.0381         -DE/DX =    0.0                 !
 ! D141  D(23,25,26,58)        179.9023         -DE/DX =    0.0                 !
 ! D142  D(57,25,26,27)       -179.8208         -DE/DX =    0.0                 !
 ! D143  D(57,25,26,58)          0.0434         -DE/DX =    0.0                 !
 ! D144  D(25,26,27,24)         -0.048          -DE/DX =    0.0                 !
 ! D145  D(25,26,27,62)        179.7957         -DE/DX =    0.0                 !
 ! D146  D(58,26,27,24)       -179.9094         -DE/DX =    0.0                 !
 ! D147  D(58,26,27,62)         -0.0657         -DE/DX =    0.0                 !
 ! D148  D(24,27,62,7)         -71.2968         -DE/DX =    0.0                 !
 ! D149  D(24,27,62,20)         55.4142         -DE/DX =    0.0                 !
 ! D150  D(24,27,62,59)        169.8431         -DE/DX =    0.0                 !
 ! D151  D(26,27,62,7)         108.8924         -DE/DX =    0.0                 !
 ! D152  D(26,27,62,20)       -124.3965         -DE/DX =    0.0                 !
 ! D153  D(26,27,62,59)         -9.9676         -DE/DX =    0.0                 !
 ! D154  D(61,59,60,13)        -22.9569         -DE/DX =    0.0                 !
 ! D155  D(62,59,60,13)        118.1993         -DE/DX =    0.0                 !
 ! D156  D(60,59,61,12)         54.3234         -DE/DX =    0.0                 !
 ! D157  D(62,59,61,12)        -80.5054         -DE/DX =    0.0                 !
 ! D158  D(60,59,62,7)         -35.392          -DE/DX =    0.0                 !
 ! D159  D(60,59,62,20)       -161.9016         -DE/DX =    0.0                 !
 ! D160  D(60,59,62,27)         83.614          -DE/DX =    0.0                 !
 ! D161  D(61,59,62,7)          94.0484         -DE/DX =    0.0                 !
 ! D162  D(61,59,62,20)        -32.4611         -DE/DX =    0.0                 !
 ! D163  D(61,59,62,27)       -146.9455         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C19H33CuN6O3(1+,2)
 Framework group  C1[X(C19H33CuN6O3)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756976   -2.925931    3.048505
      2          6           0       -2.328308   -3.744501    1.796966
      3          6           0       -1.142558   -3.144755    1.093686
      4          6           0       -1.067368   -2.258756    0.031687
      5          7           0        0.185498   -3.324279    1.514624
      6          6           0        1.009292   -2.559740    0.730648
      7          7           0        0.273337   -1.889571   -0.172997
      8          6           0       -4.372816   -0.064906    1.123241
      9          6           0       -5.058586    0.874201    0.106047
     10          6           0       -5.129961    0.279328   -1.328643
     11          6           0       -3.757703   -0.145269   -1.805859
     12          8           0       -2.893699    0.885848   -1.991995
     13          8           0       -3.406514   -1.346102   -1.953510
     14          6           0       -1.587983    3.968648    2.839381
     15          6           0       -1.477806    4.301068    1.325015
     16          6           0       -0.506509    3.410165    0.601414
     17          6           0       -0.683347    2.200682   -0.049969
     18          7           0        0.874643    3.654772    0.541340
     19          6           0        1.481732    2.616504   -0.118370
     20          7           0        0.559453    1.710390   -0.479986
     21          6           0        5.760491    0.222902    2.232582
     22          6           0        6.113007   -0.178672    0.785120
     23          6           0        4.893324   -0.287649   -0.088362
     24          6           0        3.545991   -0.115845    0.188858
     25          7           0        4.940057   -0.607267   -1.454277
     26          6           0        3.663467   -0.621320   -1.955113
     27          7           0        2.794233   -0.324983   -0.977137
     28          1           0       -3.636752   -3.384369    3.515263
     29          1           0       -3.011621   -1.898664    2.771105
     30          1           0       -1.957491   -2.891530    3.800254
     31          1           0       -3.161391   -3.782285    1.086807
     32          1           0       -2.116710   -4.783021    2.088224
     33          1           0       -1.869866   -1.897582   -0.594159
     34          1           0        0.485229   -3.935612    2.264217
     35          1           0        2.080880   -2.518823    0.832345
     36          1           0       -4.863671   -1.046922    1.142227
     37          1           0       -4.423479    0.358632    2.135100
     38          1           0       -3.315083   -0.221421    0.874610
     39          1           0       -6.083404    1.089834    0.436147
     40          1           0       -4.525450    1.833376    0.066006
     41          1           0       -5.779886   -0.601272   -1.346632
     42          1           0       -5.533992    1.032190   -2.015900
     43          1           0       -1.916542    2.933009    2.985933
     44          1           0       -2.316884    4.631151    3.320656
     45          1           0       -0.625466    4.096777    3.351239
     46          1           0       -2.462531    4.188572    0.857582
     47          1           0       -1.192792    5.354923    1.198060
     48          1           0       -1.606470    1.690218   -0.270170
     49          1           0        1.339958    4.479591    0.899706
     50          1           0        2.538233    2.561683   -0.320752
     51          1           0        5.260241    1.198567    2.265662
     52          1           0        5.106405   -0.519972    2.705483
     53          1           0        6.671505    0.295186    2.835880
     54          1           0        6.649660   -1.138793    0.792704
     55          1           0        6.806559    0.561283    0.359315
     56          1           0        3.078974    0.144884    1.123735
     57          1           0        5.781309   -0.795436   -1.986980
     58          1           0        3.414125   -0.837376   -2.982050
     59          8           0       -0.662048   -0.179448   -2.396531
     60          1           0       -0.983317   -1.057474   -2.698688
     61          1           0       -1.921294    0.545508   -2.243685
     62         29           0        0.786698   -0.208882   -1.194997
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1709484      0.0990057      0.0836870

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.21235 -19.20097 -19.19135 -14.52794 -14.50681
 Alpha  occ. eigenvalues --  -14.50470 -14.48910 -14.46815 -14.46256 -10.39971
 Alpha  occ. eigenvalues --  -10.38992 -10.37750 -10.37424 -10.37290 -10.34695
 Alpha  occ. eigenvalues --  -10.34293 -10.34276 -10.32069 -10.31305 -10.31127
 Alpha  occ. eigenvalues --  -10.29573 -10.29302 -10.28910 -10.26849 -10.26521
 Alpha  occ. eigenvalues --  -10.25836 -10.25709 -10.24647  -4.52307  -3.05667
 Alpha  occ. eigenvalues --   -3.03284  -2.99594  -1.16831  -1.14976  -1.14398
 Alpha  occ. eigenvalues --   -1.14169  -1.06118  -1.03622  -1.02700  -1.00298
 Alpha  occ. eigenvalues --   -1.00046  -0.92615  -0.89812  -0.89784  -0.86215
 Alpha  occ. eigenvalues --   -0.85954  -0.83477  -0.83418  -0.77806  -0.76876
 Alpha  occ. eigenvalues --   -0.76449  -0.74559  -0.74392  -0.73339  -0.73244
 Alpha  occ. eigenvalues --   -0.72447  -0.70654  -0.70601  -0.68548  -0.67712
 Alpha  occ. eigenvalues --   -0.65234  -0.65109  -0.64114  -0.59971  -0.59186
 Alpha  occ. eigenvalues --   -0.58030  -0.57847  -0.57461  -0.56710  -0.56331
 Alpha  occ. eigenvalues --   -0.56058  -0.55791  -0.55459  -0.55033  -0.54610
 Alpha  occ. eigenvalues --   -0.54021  -0.53561  -0.53368  -0.53225  -0.52921
 Alpha  occ. eigenvalues --   -0.52575  -0.52348  -0.51691  -0.50790  -0.50499
 Alpha  occ. eigenvalues --   -0.49801  -0.49300  -0.48797  -0.47904  -0.47784
 Alpha  occ. eigenvalues --   -0.47484  -0.47205  -0.47001  -0.46731  -0.46231
 Alpha  occ. eigenvalues --   -0.46008  -0.45500  -0.45356  -0.44457  -0.44286
 Alpha  occ. eigenvalues --   -0.44064  -0.43414  -0.42066  -0.41663  -0.41408
 Alpha  occ. eigenvalues --   -0.40760  -0.40500  -0.40264  -0.39631  -0.37146
 Alpha  occ. eigenvalues --   -0.36718  -0.36264  -0.35654  -0.34245  -0.34109
 Alpha  occ. eigenvalues --   -0.32668
 Alpha virt. eigenvalues --   -0.12968  -0.11231  -0.10880  -0.08891  -0.08097
 Alpha virt. eigenvalues --   -0.07210  -0.06989  -0.06488  -0.06254  -0.05649
 Alpha virt. eigenvalues --   -0.05209  -0.03720  -0.01696  -0.01207  -0.00384
 Alpha virt. eigenvalues --    0.00667   0.01219   0.01591   0.02348   0.03112
 Alpha virt. eigenvalues --    0.03705   0.03861   0.04166   0.04709   0.05133
 Alpha virt. eigenvalues --    0.05598   0.06095   0.06504   0.07292   0.07785
 Alpha virt. eigenvalues --    0.08009   0.08332   0.08465   0.08778   0.09133
 Alpha virt. eigenvalues --    0.09452   0.09672   0.09739   0.10114   0.10296
 Alpha virt. eigenvalues --    0.11032   0.11143   0.11245   0.11482   0.11728
 Alpha virt. eigenvalues --    0.12002   0.12345   0.12901   0.13274   0.13413
 Alpha virt. eigenvalues --    0.13523   0.13940   0.14188   0.14615   0.14775
 Alpha virt. eigenvalues --    0.14901   0.15293   0.16117   0.16261   0.17313
 Alpha virt. eigenvalues --    0.17590   0.17795   0.18060   0.18886   0.19330
 Alpha virt. eigenvalues --    0.19539   0.19801   0.20293   0.20587   0.21021
 Alpha virt. eigenvalues --    0.21150   0.21673   0.22004   0.22585   0.22749
 Alpha virt. eigenvalues --    0.22985   0.23371   0.23664   0.23866   0.24508
 Alpha virt. eigenvalues --    0.24900   0.25793   0.26490   0.26768   0.27137
 Alpha virt. eigenvalues --    0.27460   0.27570   0.28446   0.28677   0.29183
 Alpha virt. eigenvalues --    0.29663   0.30251   0.31640   0.32009   0.32548
 Alpha virt. eigenvalues --    0.33266   0.33815   0.33992   0.34384   0.34498
 Alpha virt. eigenvalues --    0.34952   0.35042   0.35387   0.36018   0.36727
 Alpha virt. eigenvalues --    0.37510   0.38001   0.38221   0.38697   0.39299
 Alpha virt. eigenvalues --    0.39674   0.40075   0.40314   0.40565   0.41129
 Alpha virt. eigenvalues --    0.41559   0.42305   0.42553   0.43794   0.44582
 Alpha virt. eigenvalues --    0.45009   0.45687   0.45841   0.47241   0.47708
 Alpha virt. eigenvalues --    0.48556   0.49416   0.50785   0.52688   0.53459
 Alpha virt. eigenvalues --    0.53818   0.54650   0.55743   0.57167   0.58875
 Alpha virt. eigenvalues --    0.60544   0.63723   0.64073   0.64987   0.65693
 Alpha virt. eigenvalues --    0.67869   0.69865   0.70213   0.70831   0.72450
 Alpha virt. eigenvalues --    0.72877   0.73552   0.73991   0.75582   0.76134
 Alpha virt. eigenvalues --    0.76972   0.77594   0.79486   0.80461   0.81537
 Alpha virt. eigenvalues --    0.82284   0.85476   0.86533   0.87266   0.88931
 Alpha virt. eigenvalues --    0.89315   0.91628   0.92416   0.93708   0.94105
 Alpha virt. eigenvalues --    0.94486   0.96706   0.96998   0.97675   0.99246
 Alpha virt. eigenvalues --    0.99532   1.00144   1.00721   1.01150   1.01353
 Alpha virt. eigenvalues --    1.01938   1.02529   1.03448   1.03937   1.04558
 Alpha virt. eigenvalues --    1.04752   1.04945   1.05558   1.05742   1.06483
 Alpha virt. eigenvalues --    1.06637   1.07543   1.08224   1.08905   1.09284
 Alpha virt. eigenvalues --    1.09750   1.11233   1.12167   1.14233   1.14683
 Alpha virt. eigenvalues --    1.16092   1.17538   1.17833   1.19300   1.21331
 Alpha virt. eigenvalues --    1.22418   1.23223   1.23613   1.25436   1.28846
 Alpha virt. eigenvalues --    1.30946   1.34593   1.37314   1.37358   1.40539
 Alpha virt. eigenvalues --    1.41305   1.43084   1.44576   1.48925   1.50647
 Alpha virt. eigenvalues --    1.50780   1.52796   1.61600   1.67036   1.67864
 Alpha virt. eigenvalues --    1.79349   1.89044   1.98390   7.74782
  Beta  occ. eigenvalues --  -19.21233 -19.19571 -19.19136 -14.52787 -14.50676
  Beta  occ. eigenvalues --  -14.50466 -14.48773 -14.46582 -14.46101 -10.39966
  Beta  occ. eigenvalues --  -10.38992 -10.37754 -10.37426 -10.37287 -10.34702
  Beta  occ. eigenvalues --  -10.34286 -10.34270 -10.32068 -10.31306 -10.31130
  Beta  occ. eigenvalues --  -10.29572 -10.29301 -10.28910 -10.26849 -10.26521
  Beta  occ. eigenvalues --  -10.25836 -10.25710 -10.24647  -4.47995  -2.98556
  Beta  occ. eigenvalues --   -2.98317  -2.98070  -1.16768  -1.14964  -1.14305
  Beta  occ. eigenvalues --   -1.14107  -1.06019  -1.02634  -1.02383  -1.00088
  Beta  occ. eigenvalues --   -0.99910  -0.92606  -0.89801  -0.89770  -0.86214
  Beta  occ. eigenvalues --   -0.85937  -0.83458  -0.83392  -0.77803  -0.76855
  Beta  occ. eigenvalues --   -0.76338  -0.74454  -0.74336  -0.73258  -0.73152
  Beta  occ. eigenvalues --   -0.72439  -0.70630  -0.70584  -0.68540  -0.67664
  Beta  occ. eigenvalues --   -0.65184  -0.65070  -0.64089  -0.59751  -0.59167
  Beta  occ. eigenvalues --   -0.57832  -0.57698  -0.56986  -0.56260  -0.56144
  Beta  occ. eigenvalues --   -0.56015  -0.55473  -0.55231  -0.54570  -0.53919
  Beta  occ. eigenvalues --   -0.53510  -0.53360  -0.53213  -0.52780  -0.52700
  Beta  occ. eigenvalues --   -0.52523  -0.51493  -0.50745  -0.50569  -0.48849
  Beta  occ. eigenvalues --   -0.48794  -0.48578  -0.47922  -0.47582  -0.47362
  Beta  occ. eigenvalues --   -0.47004  -0.46946  -0.46630  -0.46457  -0.45902
  Beta  occ. eigenvalues --   -0.45428  -0.45170  -0.44472  -0.44191  -0.44039
  Beta  occ. eigenvalues --   -0.43433  -0.43105  -0.41546  -0.40927  -0.40781
  Beta  occ. eigenvalues --   -0.40508  -0.40448  -0.39227  -0.37428  -0.37066
  Beta  occ. eigenvalues --   -0.36234  -0.35174  -0.34246  -0.34104  -0.32621
  Beta virt. eigenvalues --   -0.22502  -0.12921  -0.11155  -0.10813  -0.08845
  Beta virt. eigenvalues --   -0.07982  -0.07187  -0.06943  -0.06457  -0.06201
  Beta virt. eigenvalues --   -0.05607  -0.05066  -0.03650  -0.01648  -0.01178
  Beta virt. eigenvalues --   -0.00334   0.00704   0.01260   0.01606   0.02450
  Beta virt. eigenvalues --    0.03126   0.03742   0.03878   0.04200   0.04720
  Beta virt. eigenvalues --    0.05170   0.05636   0.06148   0.06537   0.07312
  Beta virt. eigenvalues --    0.07864   0.08054   0.08363   0.08502   0.08817
  Beta virt. eigenvalues --    0.09151   0.09457   0.09692   0.09753   0.10131
  Beta virt. eigenvalues --    0.10320   0.11046   0.11160   0.11251   0.11511
  Beta virt. eigenvalues --    0.11764   0.12021   0.12367   0.12986   0.13313
  Beta virt. eigenvalues --    0.13447   0.13538   0.13992   0.14219   0.14654
  Beta virt. eigenvalues --    0.14798   0.14942   0.15313   0.16150   0.16296
  Beta virt. eigenvalues --    0.17329   0.17618   0.17876   0.18113   0.18928
  Beta virt. eigenvalues --    0.19350   0.19572   0.19813   0.20317   0.20627
  Beta virt. eigenvalues --    0.21030   0.21175   0.21683   0.22024   0.22593
  Beta virt. eigenvalues --    0.22757   0.23014   0.23449   0.23700   0.23885
  Beta virt. eigenvalues --    0.24544   0.24951   0.25841   0.26505   0.26798
  Beta virt. eigenvalues --    0.27165   0.27486   0.27604   0.28496   0.28692
  Beta virt. eigenvalues --    0.29211   0.29706   0.30286   0.31675   0.32019
  Beta virt. eigenvalues --    0.32599   0.33293   0.33839   0.34008   0.34414
  Beta virt. eigenvalues --    0.34512   0.34986   0.35076   0.35405   0.36049
  Beta virt. eigenvalues --    0.36784   0.37553   0.38029   0.38240   0.38717
  Beta virt. eigenvalues --    0.39325   0.39699   0.40107   0.40332   0.40601
  Beta virt. eigenvalues --    0.41141   0.41586   0.42335   0.42596   0.43845
  Beta virt. eigenvalues --    0.44649   0.45057   0.45755   0.45905   0.47258
  Beta virt. eigenvalues --    0.47748   0.48585   0.49440   0.50858   0.52719
  Beta virt. eigenvalues --    0.53499   0.53874   0.54701   0.55773   0.57278
  Beta virt. eigenvalues --    0.59000   0.60684   0.63817   0.64150   0.65119
  Beta virt. eigenvalues --    0.65811   0.67953   0.70071   0.70401   0.70891
  Beta virt. eigenvalues --    0.72468   0.73070   0.73640   0.74087   0.75659
  Beta virt. eigenvalues --    0.76201   0.77102   0.77682   0.79566   0.80529
  Beta virt. eigenvalues --    0.81624   0.82382   0.85529   0.86566   0.87450
  Beta virt. eigenvalues --    0.89048   0.89565   0.91765   0.92554   0.93901
  Beta virt. eigenvalues --    0.94142   0.94537   0.96782   0.97161   0.97800
  Beta virt. eigenvalues --    0.99498   0.99663   1.00228   1.00748   1.01226
  Beta virt. eigenvalues --    1.01439   1.02035   1.02562   1.03478   1.03957
  Beta virt. eigenvalues --    1.04575   1.04770   1.04991   1.05602   1.05805
  Beta virt. eigenvalues --    1.06616   1.06658   1.07563   1.08267   1.09002
  Beta virt. eigenvalues --    1.09469   1.09815   1.11457   1.12201   1.14313
  Beta virt. eigenvalues --    1.14699   1.16130   1.17786   1.18589   1.19462
  Beta virt. eigenvalues --    1.21453   1.22709   1.23337   1.23628   1.25449
  Beta virt. eigenvalues --    1.28882   1.30966   1.34711   1.37336   1.37403
  Beta virt. eigenvalues --    1.40554   1.41315   1.43110   1.44604   1.49046
  Beta virt. eigenvalues --    1.50710   1.50889   1.52820   1.61767   1.67156
  Beta virt. eigenvalues --    1.67951   1.79691   1.89056   1.98620   7.74787
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  C   -0.629702   0.000037
     2  C   -0.446595   0.000402
     3  C    0.349578   0.003406
     4  C   -0.326124  -0.003728
     5  N   -0.396841   0.000716
     6  C   -0.085810  -0.007655
     7  N   -0.266003   0.081948
     8  C   -0.638751  -0.000004
     9  C   -0.338079   0.000021
    10  C   -0.394776   0.000004
    11  C    0.235725   0.000249
    12  O   -0.480935   0.001324
    13  O   -0.357275  -0.000262
    14  C   -0.608743   0.000017
    15  C   -0.444539   0.000269
    16  C    0.357319   0.003129
    17  C   -0.284087  -0.002367
    18  N   -0.403018   0.000606
    19  C   -0.095273  -0.004654
    20  N   -0.256628   0.054515
    21  C   -0.612038   0.000034
    22  C   -0.420936   0.000064
    23  C    0.331346   0.001473
    24  C   -0.337854  -0.003008
    25  N   -0.385825   0.001290
    26  C   -0.057453  -0.003280
    27  N   -0.283124   0.054399
    28  H    0.227806   0.000028
    29  H    0.242360   0.000010
    30  H    0.191509  -0.000003
    31  H    0.242716   0.000027
    32  H    0.204883   0.000281
    33  H    0.351647   0.000621
    34  H    0.338133   0.001367
    35  H    0.269028   0.001153
    36  H    0.208236  -0.000001
    37  H    0.201086   0.000003
    38  H    0.201866   0.000004
    39  H    0.206123  -0.000002
    40  H    0.194582  -0.000013
    41  H    0.212116   0.000001
    42  H    0.224410   0.000025
    43  H    0.212065   0.000012
    44  H    0.227772   0.000008
    45  H    0.195600  -0.000002
    46  H    0.234273  -0.000003
    47  H    0.205445   0.000232
    48  H    0.307569   0.000524
    49  H    0.337253   0.000741
    50  H    0.270043   0.000601
    51  H    0.203298   0.000000
    52  H    0.203366  -0.000001
    53  H    0.233136   0.000000
    54  H    0.229098   0.000066
    55  H    0.227371   0.000051
    56  H    0.295149   0.000729
    57  H    0.351203   0.001039
    58  H    0.283774   0.000589
    59  O   -0.753921   0.204303
    60  H    0.384702  -0.004613
    61  H    0.449714  -0.003149
    62  Cu   0.663029   0.616425
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.031973   0.000072
     2  C    0.001004   0.000710
     3  C    0.349578   0.003406
     4  C    0.025523  -0.003106
     5  N   -0.058708   0.002083
     6  C    0.183219  -0.006502
     7  N   -0.266003   0.081948
     8  C   -0.027564   0.000001
     9  C    0.062626   0.000006
    10  C    0.041750   0.000029
    11  C    0.235725   0.000249
    12  O   -0.031221  -0.001824
    13  O   -0.357275  -0.000262
    14  C    0.026695   0.000034
    15  C   -0.004821   0.000499
    16  C    0.357319   0.003129
    17  C    0.023482  -0.001842
    18  N   -0.065765   0.001347
    19  C    0.174770  -0.004052
    20  N   -0.256628   0.054515
    21  C    0.027763   0.000032
    22  C    0.035533   0.000181
    23  C    0.331346   0.001473
    24  C   -0.042705  -0.002279
    25  N   -0.034622   0.002329
    26  C    0.226320  -0.002691
    27  N   -0.283124   0.054399
    59  O   -0.369219   0.199690
    62  Cu   0.663029   0.616425
 Electronic spatial extent (au):  <R**2>=          14312.1818
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             12.8628    Y=              0.1746    Z=              6.0221  Tot=             14.2038
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -87.7003   YY=           -127.0631   ZZ=           -164.9925
   XY=             -5.2538   XZ=            -19.3005   YZ=             -1.9277
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             38.8850   YY=             -0.4778   ZZ=            -38.4072
   XY=             -5.2538   XZ=            -19.3005   YZ=             -1.9277
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            353.5477  YYY=             56.7080  ZZZ=            -42.1499  XYY=             28.1050
  XXY=            -13.5085  XXZ=            -44.1384  XZZ=             71.0101  YZZ=            -41.0168
  YYZ=             97.5011  XYZ=             27.1750
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7792.5753 YYYY=          -4220.2574 ZZZZ=          -2620.5487 XXXY=           -256.6970
 XXXZ=           -280.7105 YYYX=             91.2629 YYYZ=            -40.7277 ZZZX=           -142.2841
 ZZZY=             -0.8913 XXYY=          -2538.0746 XXZZ=          -1954.1673 YYZZ=          -1157.5401
 XXYZ=             25.3173 YYXZ=            -83.7065 ZZXY=            -60.8612
 N-N= 3.248293140584D+03 E-N=-9.973523996016D+03  KE= 1.417169145426D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00005       0.05659       0.02019       0.01888
     2  C(13)              0.00021       0.24053       0.08583       0.08023
     3  C(13)              0.00223       2.50636       0.89433       0.83603
     4  C(13)             -0.00145      -1.63541      -0.58355      -0.54551
     5  N(14)              0.00595       1.92143       0.68562       0.64092
     6  C(13)              0.00367       4.12777       1.47289       1.37688
     7  N(14)              0.12201      39.42316      14.06716      13.15015
     8  C(13)              0.00000      -0.00028      -0.00010      -0.00009
     9  C(13)              0.00002       0.02765       0.00987       0.00922
    10  C(13)             -0.00004      -0.04196      -0.01497      -0.01400
    11  C(13)              0.00005       0.05329       0.01902       0.01778
    12  O(17)             -0.00132       0.80184       0.28612       0.26747
    13  O(17)             -0.00018       0.10749       0.03836       0.03586
    14  C(13)              0.00003       0.03187       0.01137       0.01063
    15  C(13)              0.00015       0.16436       0.05865       0.05482
    16  C(13)              0.00211       2.37172       0.84629       0.79112
    17  C(13)              0.00041       0.46634       0.16640       0.15555
    18  N(14)              0.00334       1.07794       0.38464       0.35956
    19  C(13)              0.00195       2.19334       0.78264       0.73162
    20  N(14)              0.07974      25.76334       9.19300       8.59373
    21  C(13)              0.00003       0.03012       0.01075       0.01005
    22  C(13)              0.00001       0.01109       0.00396       0.00370
    23  C(13)              0.00127       1.43253       0.51116       0.47784
    24  C(13)             -0.00170      -1.90642      -0.68026      -0.63591
    25  N(14)              0.00522       1.68671       0.60186       0.56263
    26  C(13)              0.00726       8.15896       2.91132       2.72154
    27  N(14)              0.07451      24.07425       8.59029       8.03030
    28  H(1)               0.00002       0.07446       0.02657       0.02484
    29  H(1)               0.00000       0.00942       0.00336       0.00314
    30  H(1)               0.00000      -0.01140      -0.00407      -0.00380
    31  H(1)               0.00002       0.07375       0.02632       0.02460
    32  H(1)               0.00013       0.57442       0.20497       0.19161
    33  H(1)               0.00017       0.75799       0.27047       0.25284
    34  H(1)               0.00045       1.99925       0.71338       0.66688
    35  H(1)               0.00035       1.58034       0.56391       0.52715
    36  H(1)               0.00000      -0.00073      -0.00026      -0.00024
    37  H(1)               0.00000       0.00388       0.00138       0.00129
    38  H(1)               0.00000      -0.00349      -0.00124      -0.00116
    39  H(1)               0.00000      -0.00930      -0.00332      -0.00310
    40  H(1)               0.00000      -0.00286      -0.00102      -0.00095
    41  H(1)               0.00001       0.04467       0.01594       0.01490
    42  H(1)               0.00001       0.03402       0.01214       0.01135
    43  H(1)               0.00000       0.01413       0.00504       0.00471
    44  H(1)               0.00001       0.02748       0.00980       0.00917
    45  H(1)               0.00000      -0.00803      -0.00287      -0.00268
    46  H(1)               0.00001       0.02628       0.00938       0.00877
    47  H(1)               0.00012       0.53711       0.19165       0.17916
    48  H(1)               0.00022       0.99829       0.35621       0.33299
    49  H(1)               0.00024       1.06325       0.37939       0.35466
    50  H(1)               0.00022       0.96387       0.34393       0.32151
    51  H(1)               0.00000      -0.00030      -0.00011      -0.00010
    52  H(1)               0.00000      -0.00129      -0.00046      -0.00043
    53  H(1)               0.00000      -0.00382      -0.00136      -0.00127
    54  H(1)               0.00003       0.13501       0.04818       0.04503
    55  H(1)               0.00002       0.09967       0.03557       0.03325
    56  H(1)               0.00029       1.27792       0.45599       0.42627
    57  H(1)               0.00035       1.55459       0.55472       0.51855
    58  H(1)               0.00033       1.47446       0.52612       0.49183
    59  O(17)              0.07070     -42.86058     -15.29372     -14.29675
    60  H(1)              -0.00212      -9.46724      -3.37815      -3.15793
    61  H(1)              -0.00042      -1.87990      -0.67079      -0.62707
    62  Cu(63)             0.00000      -0.00054      -0.00019      -0.00018
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.000059     -0.000372      0.000431
     2   Atom       -0.000102      0.000109     -0.000007
     3   Atom       -0.002589      0.002319      0.000270
     4   Atom        0.008441     -0.003252     -0.005189
     5   Atom       -0.000993      0.000548      0.000445
     6   Atom        0.001179     -0.000843     -0.000337
     7   Atom       -0.067707      0.018837      0.048869
     8   Atom        0.001072     -0.000813     -0.000259
     9   Atom        0.001113     -0.000649     -0.000464
    10   Atom        0.001655     -0.000835     -0.000821
    11   Atom        0.003812     -0.002324     -0.001487
    12   Atom        0.000954     -0.004213      0.003259
    13   Atom        0.003171     -0.000787     -0.002384
    14   Atom       -0.000390      0.000117      0.000273
    15   Atom       -0.000639      0.001089     -0.000451
    16   Atom       -0.003146      0.004570     -0.001424
    17   Atom        0.002444      0.003565     -0.006008
    18   Atom       -0.001845      0.007201     -0.005356
    19   Atom        0.000374      0.008650     -0.009024
    20   Atom       -0.065721      0.059360      0.006360
    21   Atom        0.000579     -0.000632      0.000053
    22   Atom        0.001428     -0.000893     -0.000535
    23   Atom        0.003734     -0.001655     -0.002079
    24   Atom        0.005901     -0.006397      0.000497
    25   Atom        0.009698     -0.006890     -0.002808
    26   Atom        0.010327     -0.011583      0.001256
    27   Atom        0.109149     -0.047331     -0.061818
    28   Atom        0.000038     -0.000195      0.000157
    29   Atom        0.000177     -0.000587      0.000410
    30   Atom       -0.000292     -0.000323      0.000615
    31   Atom        0.000406      0.000010     -0.000415
    32   Atom       -0.000249      0.000378     -0.000129
    33   Atom        0.004388     -0.001078     -0.003309
    34   Atom       -0.001003      0.000471      0.000532
    35   Atom       -0.001256      0.000844      0.000413
    36   Atom        0.000892     -0.000613     -0.000279
    37   Atom        0.000583     -0.000584      0.000001
    38   Atom        0.001717     -0.001462     -0.000256
    39   Atom        0.000694     -0.000379     -0.000316
    40   Atom        0.001046     -0.000474     -0.000572
    41   Atom        0.001148     -0.000574     -0.000574
    42   Atom        0.001157     -0.000549     -0.000608
    43   Atom       -0.000296     -0.000142      0.000438
    44   Atom       -0.000189      0.000093      0.000096
    45   Atom       -0.000483      0.000137      0.000346
    46   Atom        0.000005      0.000461     -0.000466
    47   Atom       -0.000431      0.000775     -0.000344
    48   Atom        0.002626     -0.000165     -0.002462
    49   Atom       -0.000866      0.001499     -0.000633
    50   Atom       -0.000063      0.003022     -0.002960
    51   Atom        0.000494     -0.000557      0.000064
    52   Atom        0.000415     -0.000683      0.000268
    53   Atom        0.000377     -0.000376     -0.000002
    54   Atom        0.000921     -0.000530     -0.000391
    55   Atom        0.001002     -0.000537     -0.000465
    56   Atom        0.001209     -0.003380      0.002171
    57   Atom        0.002106     -0.001218     -0.000888
    58   Atom        0.003190     -0.003559      0.000368
    59   Atom       -0.281231     -0.318838      0.600069
    60   Atom       -0.014250      0.022308     -0.008058
    61   Atom        0.013549     -0.005755     -0.007794
    62   Atom        1.877981      0.276488     -2.154469
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000426     -0.000838     -0.000518
     2   Atom        0.001390     -0.001282     -0.001444
     3   Atom        0.002425     -0.002320     -0.003232
     4   Atom        0.008522     -0.004916     -0.007227
     5   Atom        0.003532     -0.002289     -0.010219
     6   Atom       -0.004470      0.006429     -0.016076
     7   Atom        0.054191     -0.068008     -0.105254
     8   Atom       -0.000082     -0.000991      0.000026
     9   Atom       -0.000366     -0.000545      0.000118
    10   Atom       -0.000189     -0.000048      0.000000
    11   Atom       -0.000043      0.000492      0.000021
    12   Atom       -0.003327     -0.004554      0.003362
    13   Atom        0.001764      0.000849      0.000013
    14   Atom       -0.000421     -0.000430      0.000769
    15   Atom       -0.001105     -0.000597      0.001295
    16   Atom       -0.001676     -0.000619      0.002131
    17   Atom       -0.007576     -0.004113      0.006867
    18   Atom       -0.001569     -0.000435      0.004497
    19   Atom        0.007587     -0.000581      0.005880
    20   Atom       -0.025075     -0.015413      0.080975
    21   Atom        0.000108      0.000843      0.000106
    22   Atom        0.000005      0.000855      0.000015
    23   Atom       -0.000211      0.001588     -0.000215
    24   Atom        0.000192      0.005808      0.001096
    25   Atom       -0.001484      0.002199      0.000605
    26   Atom       -0.004393     -0.008010      0.004530
    27   Atom       -0.007297      0.007656     -0.003903
    28   Atom        0.000301     -0.000504     -0.000343
    29   Atom        0.000354     -0.001066     -0.000419
    30   Atom        0.000283     -0.000597     -0.000552
    31   Atom        0.001008     -0.000608     -0.000624
    32   Atom        0.000555     -0.000445     -0.000742
    33   Atom        0.005229     -0.002333     -0.002542
    34   Atom        0.000049      0.000051     -0.001850
    35   Atom       -0.003019      0.003173     -0.004674
    36   Atom        0.000206     -0.000726     -0.000118
    37   Atom       -0.000149     -0.000840      0.000101
    38   Atom       -0.000068     -0.001890     -0.000001
    39   Atom       -0.000225     -0.000329      0.000067
    40   Atom       -0.000741     -0.000569      0.000257
    41   Atom        0.000109     -0.000068     -0.000016
    42   Atom       -0.000378      0.000113     -0.000025
    43   Atom       -0.000455     -0.000679      0.000762
    44   Atom       -0.000296     -0.000299      0.000466
    45   Atom       -0.000212     -0.000229      0.000768
    46   Atom       -0.000921     -0.000427      0.000653
    47   Atom       -0.000420     -0.000217      0.000589
    48   Atom       -0.004854     -0.002866      0.002890
    49   Atom        0.000442      0.000245      0.001258
    50   Atom        0.004394      0.001370      0.002141
    51   Atom        0.000370      0.000935      0.000312
    52   Atom       -0.000064      0.001012     -0.000067
    53   Atom        0.000070      0.000534      0.000051
    54   Atom       -0.000241      0.000541     -0.000091
    55   Atom        0.000230      0.000432      0.000059
    56   Atom        0.000833      0.005277      0.000917
    57   Atom       -0.000411     -0.000612      0.000125
    58   Atom       -0.001732     -0.005005      0.001448
    59   Atom       -0.084064      0.318386     -0.275962
    60   Atom        0.019630      0.017075      0.013289
    61   Atom       -0.012116      0.000135      0.000931
    62   Atom        0.265160      1.858323     -0.663854
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0007    -0.094    -0.034    -0.031  0.8178 -0.3802  0.4320
     1 C(13)  Bbb    -0.0006    -0.084    -0.030    -0.028  0.1227  0.8487  0.5145
              Bcc     0.0013     0.178     0.063     0.059 -0.5622 -0.3677  0.7407
 
              Baa    -0.0014    -0.189    -0.068    -0.063 -0.4076  0.7964  0.4467
     2 C(13)  Bbb    -0.0013    -0.180    -0.064    -0.060  0.7270 -0.0130  0.6865
              Bcc     0.0027     0.369     0.132     0.123  0.5526  0.6046 -0.5737
 
              Baa    -0.0040    -0.533    -0.190    -0.178  0.9119 -0.1566  0.3794
     3 C(13)  Bbb    -0.0020    -0.270    -0.096    -0.090 -0.1922  0.6540  0.7317
              Bcc     0.0060     0.803     0.286     0.268  0.3627  0.7401 -0.5663
 
              Baa    -0.0118    -1.580    -0.564    -0.527 -0.1353  0.7160  0.6848
     4 C(13)  Bbb    -0.0041    -0.548    -0.196    -0.183  0.5887 -0.4978  0.6369
              Bcc     0.0159     2.128     0.759     0.710  0.7970  0.4893 -0.3542
 
              Baa    -0.0098    -0.379    -0.135    -0.126 -0.1079  0.7164  0.6893
     5 N(14)  Bbb    -0.0022    -0.085    -0.030    -0.028  0.9471 -0.1368  0.2905
              Bcc     0.0120     0.464     0.165     0.155  0.3024  0.6842 -0.6637
 
              Baa    -0.0168    -2.251    -0.803    -0.751 -0.0820  0.6964  0.7130
     6 C(13)  Bbb    -0.0021    -0.280    -0.100    -0.093  0.9125  0.3402 -0.2273
              Bcc     0.0189     2.531     0.903     0.844  0.4008 -0.6320  0.6633
 
              Baa    -0.0997    -3.844    -1.372    -1.282  0.9329 -0.1274  0.3368
     7 N(14)  Bbb    -0.0720    -2.779    -0.991    -0.927 -0.1153  0.7804  0.6145
              Bcc     0.1717     6.622     2.363     2.209 -0.3412 -0.6121  0.7134
 
              Baa    -0.0008    -0.110    -0.039    -0.037  0.2135  0.9186  0.3326
     8 C(13)  Bbb    -0.0008    -0.105    -0.037    -0.035  0.4199 -0.3936  0.8177
              Bcc     0.0016     0.215     0.077     0.072  0.8821 -0.0349 -0.4698
 
              Baa    -0.0007    -0.097    -0.035    -0.032  0.1671  0.9812 -0.0968
     9 C(13)  Bbb    -0.0006    -0.085    -0.030    -0.028  0.3053  0.0418  0.9513
              Bcc     0.0014     0.182     0.065     0.061  0.9375 -0.1885 -0.2926
 
              Baa    -0.0008    -0.114    -0.041    -0.038  0.0770  0.9877  0.1363
    10 C(13)  Bbb    -0.0008    -0.110    -0.039    -0.037  0.0085 -0.1373  0.9905
              Bcc     0.0017     0.224     0.080     0.075  0.9970 -0.0751 -0.0190
 
              Baa    -0.0023    -0.312    -0.111    -0.104  0.0094  0.9995 -0.0304
    11 C(13)  Bbb    -0.0015    -0.206    -0.073    -0.069 -0.0913  0.0311  0.9953
              Bcc     0.0039     0.518     0.185     0.173  0.9958 -0.0066  0.0916
 
              Baa    -0.0060     0.436     0.156     0.145  0.3284  0.9282 -0.1750
    12 O(17)  Bbb    -0.0025     0.182     0.065     0.061  0.7377 -0.1363  0.6613
              Bcc     0.0085    -0.618    -0.220    -0.206 -0.5899  0.3462  0.7294
 
              Baa    -0.0026     0.185     0.066     0.062 -0.2019  0.1939  0.9600
    13 O(17)  Bbb    -0.0014     0.100     0.036     0.033 -0.3088  0.9176 -0.2503
              Bcc     0.0039    -0.285    -0.102    -0.095  0.9295  0.3469  0.1254
 
              Baa    -0.0006    -0.084    -0.030    -0.028  0.8562  0.5157 -0.0311
    14 C(13)  Bbb    -0.0006    -0.076    -0.027    -0.025  0.3757 -0.5802  0.7226
              Bcc     0.0012     0.160     0.057     0.054 -0.3546  0.6304  0.6906
 
              Baa    -0.0012    -0.162    -0.058    -0.054 -0.5055 -0.5959  0.6240
    15 C(13)  Bbb    -0.0011    -0.154    -0.055    -0.051  0.7711  0.0124  0.6365
              Bcc     0.0024     0.316     0.113     0.105 -0.3870  0.8030  0.4533
 
              Baa    -0.0035    -0.472    -0.168    -0.157  0.9784  0.1729  0.1136
    16 C(13)  Bbb    -0.0021    -0.282    -0.101    -0.094 -0.0541 -0.3162  0.9472
              Bcc     0.0056     0.753     0.269     0.251 -0.1997  0.9328  0.3000
 
              Baa    -0.0096    -1.288    -0.459    -0.429  0.0186 -0.4541  0.8907
    17 C(13)  Bbb    -0.0041    -0.555    -0.198    -0.185  0.7945  0.5475  0.2626
              Bcc     0.0137     1.843     0.657     0.615 -0.6069  0.7029  0.3710
 
              Baa    -0.0068    -0.262    -0.094    -0.087 -0.0138 -0.3071  0.9516
    18 N(14)  Bbb    -0.0021    -0.081    -0.029    -0.027  0.9886  0.1384  0.0590
              Bcc     0.0089     0.343     0.122     0.114 -0.1498  0.9415  0.3017
 
              Baa    -0.0116    -1.555    -0.555    -0.519  0.2725 -0.3613  0.8917
    19 C(13)  Bbb    -0.0026    -0.346    -0.123    -0.115  0.8423 -0.3583 -0.4026
              Bcc     0.0142     1.900     0.678     0.634  0.4650  0.8608  0.2067
 
              Baa    -0.0706    -2.721    -0.971    -0.908  0.9809  0.1943 -0.0080
    20 N(14)  Bbb    -0.0521    -2.008    -0.717    -0.670  0.1188 -0.5661  0.8158
              Bcc     0.1226     4.730     1.688     1.578 -0.1540  0.8011  0.5783
 
              Baa    -0.0006    -0.087    -0.031    -0.029  0.0859  0.9647 -0.2488
    21 C(13)  Bbb    -0.0006    -0.075    -0.027    -0.025 -0.5906  0.2505  0.7671
              Bcc     0.0012     0.163     0.058     0.054  0.8024  0.0810  0.5913
 
              Baa    -0.0009    -0.120    -0.043    -0.040  0.1001  0.9556 -0.2773
    22 C(13)  Bbb    -0.0009    -0.114    -0.041    -0.038 -0.3362  0.2948  0.8945
              Bcc     0.0017     0.235     0.084     0.078  0.9365  0.0037  0.3507
 
              Baa    -0.0025    -0.337    -0.120    -0.112 -0.2365  0.1804  0.9547
    23 C(13)  Bbb    -0.0016    -0.220    -0.078    -0.073  0.0872  0.9826 -0.1641
              Bcc     0.0042     0.557     0.199     0.186  0.9677 -0.0444  0.2481
 
              Baa    -0.0066    -0.890    -0.317    -0.297  0.0874  0.9714 -0.2207
    24 C(13)  Bbb    -0.0030    -0.404    -0.144    -0.135 -0.5345  0.2327  0.8125
              Bcc     0.0096     1.294     0.462     0.431  0.8406  0.0469  0.5396
 
              Baa    -0.0072    -0.277    -0.099    -0.092  0.1106  0.9754 -0.1908
    25 N(14)  Bbb    -0.0030    -0.116    -0.041    -0.039 -0.1435  0.2056  0.9681
              Bcc     0.0102     0.393     0.140     0.131  0.9834 -0.0797  0.1627
 
              Baa    -0.0132    -1.770    -0.632    -0.590  0.0950  0.9637 -0.2495
    26 C(13)  Bbb    -0.0031    -0.421    -0.150    -0.140  0.5427  0.1600  0.8245
              Bcc     0.0163     2.191     0.782     0.731  0.8345 -0.2138 -0.5078
 
              Baa    -0.0630    -2.429    -0.867    -0.810 -0.0337  0.2269  0.9733
    27 N(14)  Bbb    -0.0469    -1.807    -0.645    -0.603  0.0565  0.9728 -0.2248
              Bcc     0.1098     4.237     1.512     1.413  0.9978 -0.0475  0.0456
 
              Baa    -0.0004    -0.219    -0.078    -0.073  0.6467  0.2453  0.7222
    28 H(1)   Bbb    -0.0004    -0.214    -0.076    -0.071 -0.4651  0.8773  0.1185
              Bcc     0.0008     0.433     0.155     0.144 -0.6046 -0.4125  0.6814
 
              Baa    -0.0008    -0.418    -0.149    -0.140  0.6691  0.2697  0.6925
    29 H(1)   Bbb    -0.0007    -0.387    -0.138    -0.129 -0.3698  0.9291 -0.0046
              Bcc     0.0015     0.805     0.287     0.269 -0.6446 -0.2530  0.7214
 
              Baa    -0.0006    -0.316    -0.113    -0.106  0.8471 -0.4954  0.1922
    30 H(1)   Bbb    -0.0006    -0.307    -0.110    -0.103  0.3355  0.7792  0.5295
              Bcc     0.0012     0.624     0.223     0.208 -0.4121 -0.3841  0.8262
 
              Baa    -0.0009    -0.476    -0.170    -0.159 -0.3047  0.7482  0.5894
    31 H(1)   Bbb    -0.0007    -0.381    -0.136    -0.127  0.6461 -0.2922  0.7051
              Bcc     0.0016     0.857     0.306     0.286  0.6998  0.5957 -0.3944
 
              Baa    -0.0007    -0.359    -0.128    -0.120  0.3404  0.4153  0.8436
    32 H(1)   Bbb    -0.0006    -0.306    -0.109    -0.102  0.8366 -0.5433 -0.0701
              Bcc     0.0012     0.665     0.237     0.222  0.4292  0.7296 -0.5324
 
              Baa    -0.0052    -2.761    -0.985    -0.921 -0.2154  0.6985  0.6824
    33 H(1)   Bbb    -0.0033    -1.769    -0.631    -0.590  0.5420 -0.4958  0.6786
              Bcc     0.0085     4.530     1.616     1.511  0.8123  0.5161 -0.2718
 
              Baa    -0.0014    -0.727    -0.259    -0.242 -0.1921  0.6995  0.6883
    34 H(1)   Bbb    -0.0010    -0.528    -0.188    -0.176  0.9814  0.1373  0.1343
              Bcc     0.0024     1.255     0.448     0.419  0.0005 -0.7013  0.7129
 
              Baa    -0.0041    -2.190    -0.781    -0.730 -0.2477  0.5811  0.7752
    35 H(1)   Bbb    -0.0034    -1.809    -0.645    -0.603  0.8594  0.5012 -0.1011
              Bcc     0.0075     3.999     1.427     1.334 -0.4473  0.6412 -0.6236
 
              Baa    -0.0007    -0.349    -0.124    -0.116  0.1386  0.8354  0.5319
    36 H(1)   Bbb    -0.0006    -0.329    -0.117    -0.110  0.4248 -0.5354  0.7300
              Bcc     0.0013     0.677     0.242     0.226  0.8946  0.1248 -0.4291
 
              Baa    -0.0006    -0.322    -0.115    -0.108  0.3693  0.8524  0.3701
    37 H(1)   Bbb    -0.0006    -0.318    -0.113    -0.106  0.4544 -0.5130  0.7282
              Bcc     0.0012     0.640     0.228     0.213  0.8107 -0.1007 -0.5768
 
              Baa    -0.0015    -0.789    -0.282    -0.263  0.2268  0.9086  0.3508
    38 H(1)   Bbb    -0.0014    -0.739    -0.264    -0.246  0.4661 -0.4176  0.7800
              Bcc     0.0029     1.528     0.545     0.510  0.8552 -0.0134 -0.5181
 
              Baa    -0.0004    -0.226    -0.081    -0.075  0.1688  0.9808 -0.0977
    39 H(1)   Bbb    -0.0004    -0.220    -0.079    -0.074  0.2925  0.0448  0.9552
              Bcc     0.0008     0.447     0.159     0.149  0.9413 -0.1898 -0.2793
 
              Baa    -0.0008    -0.422    -0.150    -0.141  0.1664  0.8262 -0.5382
    40 H(1)   Bbb    -0.0007    -0.396    -0.141    -0.132  0.4307  0.4301  0.7934
              Bcc     0.0015     0.818     0.292     0.273  0.8870 -0.3638 -0.2843
 
              Baa    -0.0006    -0.315    -0.113    -0.105 -0.0234  0.7692  0.6386
    41 H(1)   Bbb    -0.0006    -0.302    -0.108    -0.101  0.0711 -0.6359  0.7685
              Bcc     0.0012     0.618     0.220     0.206  0.9972  0.0634 -0.0398
 
              Baa    -0.0006    -0.336    -0.120    -0.112  0.2040  0.9778  0.0475
    42 H(1)   Bbb    -0.0006    -0.328    -0.117    -0.110 -0.0708 -0.0337  0.9969
              Bcc     0.0012     0.664     0.237     0.221  0.9764 -0.2068  0.0624
 
              Baa    -0.0007    -0.374    -0.133    -0.125  0.8612  0.0081  0.5082
    43 H(1)   Bbb    -0.0007    -0.355    -0.127    -0.118  0.2518  0.8618 -0.4404
              Bcc     0.0014     0.729     0.260     0.243 -0.4416  0.5073  0.7401
 
              Baa    -0.0004    -0.202    -0.072    -0.067  0.8998  0.1676  0.4028
    44 H(1)   Bbb    -0.0004    -0.198    -0.071    -0.066  0.1511  0.7464 -0.6481
              Bcc     0.0007     0.400     0.143     0.133 -0.4092  0.6441  0.6463
 
              Baa    -0.0006    -0.293    -0.105    -0.098  0.8731  0.4575 -0.1687
    45 H(1)   Bbb    -0.0005    -0.282    -0.101    -0.094  0.4465 -0.6113  0.6534
              Bcc     0.0011     0.576     0.205     0.192 -0.1958  0.6458  0.7380
 
              Baa    -0.0008    -0.434    -0.155    -0.145 -0.2327 -0.5713  0.7871
    46 H(1)   Bbb    -0.0007    -0.361    -0.129    -0.121  0.7923  0.3580  0.4941
              Bcc     0.0015     0.795     0.284     0.265 -0.5640  0.7385  0.3694
 
              Baa    -0.0006    -0.330    -0.118    -0.110  0.5358 -0.1864  0.8235
    47 H(1)   Bbb    -0.0005    -0.293    -0.105    -0.098  0.7955  0.4384 -0.4183
              Bcc     0.0012     0.623     0.222     0.208 -0.2831  0.8792  0.3832
 
              Baa    -0.0045    -2.392    -0.854    -0.798 -0.1669 -0.6710  0.7225
    48 H(1)   Bbb    -0.0034    -1.801    -0.642    -0.601  0.6597  0.4686  0.5876
              Bcc     0.0079     4.193     1.496     1.399  0.7328 -0.5746 -0.3644
 
              Baa    -0.0012    -0.651    -0.232    -0.217 -0.1296 -0.3989  0.9078
    49 H(1)   Bbb    -0.0009    -0.504    -0.180    -0.168  0.9779 -0.2029  0.0504
              Bcc     0.0022     1.156     0.412     0.386  0.1641  0.8943  0.4164
 
              Baa    -0.0036    -1.947    -0.695    -0.649  0.0540 -0.3372  0.9399
    50 H(1)   Bbb    -0.0031    -1.680    -0.599    -0.560  0.8287 -0.5100 -0.2306
              Bcc     0.0068     3.627     1.294     1.210  0.5571  0.7913  0.2519
 
              Baa    -0.0007    -0.370    -0.132    -0.123  0.3139  0.6761 -0.6666
    51 H(1)   Bbb    -0.0007    -0.356    -0.127    -0.119 -0.5722  0.6950  0.4354
              Bcc     0.0014     0.726     0.259     0.242  0.7576  0.2448  0.6051
 
              Baa    -0.0007    -0.368    -0.131    -0.123 -0.1877  0.9458  0.2650
    52 H(1)   Bbb    -0.0007    -0.358    -0.128    -0.120 -0.6555 -0.3216  0.6833
              Bcc     0.0014     0.726     0.259     0.242  0.7315 -0.0455  0.6804
 
              Baa    -0.0004    -0.204    -0.073    -0.068  0.1633  0.9212 -0.3531
    53 H(1)   Bbb    -0.0004    -0.202    -0.072    -0.067 -0.5568  0.3815  0.7379
              Bcc     0.0008     0.406     0.145     0.135  0.8145  0.0761  0.5752
 
              Baa    -0.0006    -0.313    -0.112    -0.104 -0.3001  0.2122  0.9300
    54 H(1)   Bbb    -0.0006    -0.303    -0.108    -0.101  0.2117  0.9654 -0.1519
              Bcc     0.0012     0.616     0.220     0.206  0.9301 -0.1513  0.3346
 
              Baa    -0.0006    -0.311    -0.111    -0.104 -0.2888  0.2615  0.9210
    55 H(1)   Bbb    -0.0006    -0.304    -0.108    -0.101 -0.0600  0.9551 -0.2900
              Bcc     0.0012     0.615     0.219     0.205  0.9555  0.1390  0.2601
 
              Baa    -0.0036    -1.926    -0.687    -0.642  0.7348  0.0393 -0.6771
    56 H(1)   Bbb    -0.0035    -1.881    -0.671    -0.627 -0.1080  0.9924 -0.0597
              Bcc     0.0071     3.807     1.358     1.270  0.6696  0.1170  0.7335
 
              Baa    -0.0013    -0.681    -0.243    -0.227  0.0867  0.9799 -0.1797
    57 H(1)   Bbb    -0.0010    -0.534    -0.191    -0.178  0.2109  0.1582  0.9646
              Bcc     0.0023     1.216     0.434     0.406  0.9737 -0.1215 -0.1930
 
              Baa    -0.0040    -2.155    -0.769    -0.719  0.0548  0.9654 -0.2549
    58 H(1)   Bbb    -0.0034    -1.815    -0.648    -0.605  0.6236  0.1663  0.7639
              Bcc     0.0074     3.970     1.417     1.324  0.7798 -0.2008 -0.5929
 
              Baa    -0.3965    28.690    10.237     9.570 -0.2728  0.9012  0.3367
    59 O(17)  Bbb    -0.3824    27.667     9.872     9.229  0.9152  0.3510 -0.1980
              Bcc     0.7789   -56.357   -20.110   -18.799  0.2966 -0.2541  0.9206
 
              Baa    -0.0297   -15.821    -5.645    -5.277  0.8213 -0.1711 -0.5442
    60 H(1)   Bbb    -0.0092    -4.904    -1.750    -1.636  0.3786 -0.5500  0.7444
              Bcc     0.0388    20.726     7.395     6.913  0.4267  0.8175  0.3869
 
              Baa    -0.0118    -6.293    -2.246    -2.099  0.4218  0.8799 -0.2190
    61 H(1)   Bbb    -0.0076    -4.053    -1.446    -1.352  0.1043  0.1928  0.9757
              Bcc     0.0194    10.346     3.692     3.451  0.9007 -0.4344 -0.0104
 
              Baa    -3.0346  -429.639  -153.306  -143.312 -0.3558  0.2110  0.9104
    62 Cu(63) Bbb     0.4308    60.993    21.764    20.345  0.0745  0.9775 -0.1975
              Bcc     2.6038   368.645   131.542   122.967  0.9316  0.0025  0.3635
 

 ---------------------------------------------------------------------------------

 1\1\GINC-LONG-70A4001LUX\FOpt\UB3LYP\LANL2DZ\C19H33Cu1N6O3(1+,2)\LONG\
 19-Apr-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\5h8x\\1,2\C,-3.0
 800307966,-1.9424442653,3.287116761\C,-2.6887050185,-2.9741511937,2.19
 04815325\C,-1.4548401009,-2.5702671102,1.4323557788\C,-1.3042292281,-1
 .8697462805,0.2469969655\N,-0.1483552074,-2.7658591391,1.9098403143\C,
 0.7367233035,-2.1891245384,1.0370358059\N,0.0612119552,-1.6242562583,0
 .0211918741\C,-4.4704840553,0.6763327629,0.897202737\C,-5.0761180144,1
 .4850568853,-0.2715830792\C,-5.1658325352,0.6769200717,-1.5967885356\C
 ,-3.8182654118,0.0951836313,-1.9665933567\O,-2.8841013846,1.0264189579
 ,-2.2898411626\O,-3.5465474118,-1.133916216,-1.9154361103\C,-1.4464778
 33,4.7432827856,2.0309112571\C,-1.2914441161,4.8246491246,0.4864728068
 \C,-0.3715792247,3.7702356485,-0.0637853893\C,-0.6196476955,2.48693058
 9,-0.5220555174\N,1.0236540758,3.9132105952,-0.1262773894\C,1.56929667
 36,2.7470310863,-0.599642189\N,0.5936375345,1.8562151069,-0.8382648696
 \C,5.6414046848,0.4852957168,2.2050992449\C,5.9877778005,-0.1615692785
 ,0.8477980158\C,4.7767783914,-0.3286658475,-0.0285765233\C,3.440060018
 4,-0.0292022013,0.183976582\N,4.822389984,-0.8622885729,-1.3259702386\
 C,3.5554151628,-0.8733585207,-1.8507252098\N,2.6935188163,-0.371189832
 9,-0.9536283545\H,-3.9955854506,-2.2640560355,3.7973711016\H,-3.260738
 9511,-0.9576790321,2.8459196374\H,-2.291421742,-1.8411095495,4.0442914
 87\H,-3.5116846974,-3.0700967342,1.4740457222\H,-2.5519069079,-3.96505
 54931,2.6460294452\H,-2.0711012042,-1.5612190035,-0.4478788129\H,0.098
 2464739,-3.2691049719,2.7532793827\H,1.8069867873,-2.2014642984,1.1582
 865088\H,-5.0265724802,-0.2568418258,1.0572168669\H,-4.5077027504,1.25
 67008749,1.8286519288\H,-3.4220749458,0.4150198215,0.7031191981\H,-6.0
 889324047,1.8153771643,-0.0054807417\H,-4.4790699711,2.3896888361,-0.4
 47734713\H,-5.8732290953,-0.1519608842,-1.4932033807\H,-5.5078930229,1
 .336155632,-2.4034897999\H,-1.8461830539,3.7670063973,2.3293994818\H,-
 2.1362636923,5.5188302265,2.3838349022\H,-0.4853132986,4.8886408276,2.
 5407033414\H,-2.2743788665,4.7031354839,0.0175321243\H,-0.9342473258,5
 .8247627729,0.2033753582\H,-1.5716347749,2.0083603869,-0.6830200893\H,
 1.5380136254,4.752711842,0.1102453487\H,2.6226294853,2.5933064492,-0.7
 640148183\H,5.207540458,1.4839889398,2.0722852967\H,4.9317596937,-0.13
 00940062,2.7716899855\H,6.5460567156,0.5933658518,2.8126072445\H,6.458
 3947236,-1.1408598265,1.0192530752\H,6.7358911207,0.4558487919,0.32916
 7002\H,2.977672302,0.4052812299,1.0543213813\H,5.6569676932,-1.1857671
 719,-1.8010780901\H,3.3075393367,-1.2324224494,-2.8371748873\O,-0.7234
 176612,-0.2302767133,-2.4657219627\H,-1.0985009827,-1.1225668512,-2.63
 47542499\H,-1.9331477868,0.58895814,-2.4603336068\Cu,0.7018547161,-0.1
 624540259,-1.2379539961\\Version=ES64L-G09RevD.01\State=2-A\HF=-1493.9
 68823\S2=0.752854\S2-1=0.\S2A=0.750006\RMSD=3.354e-09\RMSF=7.707e-06\D
 ipole=5.017621,0.1173025,2.4571944\Quadrupole=28.6724715,-0.5997721,-2
 8.0726994,-7.8965121,-12.4633908,-5.0892493\PG=C01 [X(C19H33Cu1N6O3)]\
 \@


 A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT
 OF YOUR MOUTH. -- ARNOT SHEPPARD, JR.
 Job cpu time:       0 days 14 hours  4 minutes 32.9 seconds.
 File lengths (MBytes):  RWF=    128 Int=      0 D2E=      0 Chk=     14 Scr=      1
 Normal termination of Gaussian 09 at Sun Apr 19 21:57:18 2020.
